NCI126224

CAT: 0607-BA6324-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

1 / 1

CAT#:0607-BA6324-5.1Size:1 mL (10 mM in DMSO)

Selected

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

Quick Request Actions

CAS Number

65974-52-9

Form

A solid

Molecular Formula

C12H11NO6

Molecular Weight

265.22

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Dimethyl 2-(2-nitrobenzylidene)malonate

inhibits TLR4 signaling; structure in first source

CAS Number	65974-52-9
PubChem CID	277385
IUPAC Name	dimethyl 2-[(2-nitrophenyl)methylidene]propanedioate
Molecular Formula	C12H11NO6
Molecular Weight	265.22
XLogP	1.8
Topological Polar Surface Area	98.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	380

SMILES

COC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C12H11NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-7H,1-2H3

InChIKey

LKLMASCOTOBEMT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65974-52-9

CID: 277385

Formula: C12H11NO6

MW: 265.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	265.22
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	265.05863707
Monoisotopic Mass	265.05863707
Topological Polar Surface Area	98.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	380
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
HY-156060-01	NCI126224