Dimethyl 5-nitroisophthalate

CAT: 0926-FD34167-01Size: 500 gDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FD34167-01Size:500 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

13290-96-5

MDL Number

MFCD00008429

Smiles

COC (=O) C1=CC (=CC (=C1) [N+] (=O) [O-]) C (=O) OC

Molecular Formula

C10H9NO6

Molecular Weight

239.18 g/mol

Controlled

Chemical Information

Dimethyl 5-nitroisophthalate

CAS Number	13290-96-5
PubChem CID	83316
IUPAC Name	dimethyl 5-nitrobenzene-1,3-dicarboxylate
Molecular Formula	C10H9NO6
Molecular Weight	239.18
XLogP	1.9
Topological Polar Surface Area	98.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	299

SMILES

COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

InChIKey

GGTSJKFPGKFLCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13290-96-5

CID: 83316

Formula: C10H9NO6

MW: 239.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.18
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	239.04298701
Monoisotopic Mass	239.04298701
Topological Polar Surface Area	98.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
UCA04870	Dimethyl 4-nitroisophthalate
FD34679-01	Dimethyl 5-aminoisophthalate
SBA01348	5,5-dimethyl-2-phenylmorpholine
ZCA89245-01	5-Acetoxymatairesinol dimethyl ether
FD22245-01	1,5-Dimethyl citrate
NDA75466-01	Dimethyl 2,5-Dioxahexanedioate
FD22244-01	2,5-Dimethyl celecoxib
SBA26888	Dimethyl 5- (bromomethyl) isophthalate
FD04241-01	2,5-Dimethyl-2,5-hexanediol
ACA38851	Methyl 5,5-Dimethyl-2-oxocyclohexanecarboxylate

Catalog	Name
TRC-D480553-10G	Dimethyl 5-Nitroisophthalate
D42530-01	Dimethyl-5-Nitroisophthalate
447138-01	Dimethyl 2-nitroisophthalate
RG-A262370-01	Dimethyl 4-Nitroisophthalate
35047-01	Dimethyl 5-Nitroisophthalate pure, 99%
31383-81-0	Dimethyl 5,5'-methylenedianthranilate
273349-01	Dimethyl 5-aminoisophthalate
TRC-D474180-5G	Dimethyl 5-Iodoisophthalate
sc-234728	Dimethyl 5-isocyanatoisophthalate
sc-227887	Dimethyl 5-methoxyisophthalate