Dimethyl 2-nitroterephthalate

CAT: 0127-OR79294-01Size: 25 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR79294-01Size:25 g

Selected

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

Quick Request Actions

CAS Number

5292-45-5

MDL Number

MFCD00008422

Purity

99%

Smiles

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

Chemical Information

Dimethyl nitroterephthalate

CAS Number	5292-45-5
PubChem CID	21364
IUPAC Name	dimethyl 2-nitrobenzene-1,4-dicarboxylate
Molecular Formula	C10H9NO6
Molecular Weight	239.18
XLogP	1.6
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	323

SMILES

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

InChI

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

InChIKey

PAYWCKGMOYQZAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5292-45-5

CID: 21364

Formula: C10H9NO6

MW: 239.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.18
XLogP3	1.6
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	323
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
OR1039358-01	Dimethyl 2,2'-oxydiacetate
OR1026853-01	Dimethyl 2,2-Diethylmalonate
OR1006495-01	Dimethyl 2,2-dimethylpentanedioate
OR1043198-01	Dimethyl 2,2-dimethylbutanedioate
OR939629-01	Dimethyl 2,2-dimethylmalonate
OR1012920-01	Dimethyl 2,2’-Thiodiacetate
OR1053342-01	Dimethyl 2-cyclopentylmalonate
OR1038657	Dimethyl 2-hydroxysuccinate
PC1026522	Dimethyl 2-fluoroisophthalate
OR1030224	Dimethyl 2-Methyladipate

Catalog	Name
273293-01	Dimethyl 2-nitroterephthalate
447203-01	Dimethyl nitroterephthalate
sc-268930	Dimethyl 2,2-dimethyl-malonate
272584-01	2,2-Dimethyl cyclopentanamine
sc-288342	2,2-Dimethyl-piperazine
TRC-D131690-500MG	2,2-Dimethyl Metolazone
GTR19224207-01	2,2'-Dimethyl hexestrol
RG-A261877-01	Dimethyl 2,2-Dipropylmalonate
sc-300479	Dimethyl 2,2-dimethylpentanedioate
FD22239-01	Dimethyl 2-ketoglutaconate