methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate

C12H9NO7 — CID 166609293

IUPACmethyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O
InChIInChI=1S/C12H9NO7/c1-18-9-5-7(13(16)17)3-6-4-8(11(14)19-2)12(15)20-10(6)9/h3-5H,1-2H3
InChIKeyVEVPWAYJWQWEHP-UHFFFAOYSA-N
MW279.20 g/mol
LogP1.50
Rot. Bonds3

About methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate

methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate (PubChem CID 166609293) has the molecular formula C12H9NO7 and a molecular weight of 279.20 g/mol. Its IUPAC name is methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate
PubChem CID166609293
Molecular FormulaC12H9NO7
Molecular Weight279.20 g/mol
Exact Mass279.04
IUPAC Namemethyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O
InChIInChI=1S/C12H9NO7/c1-18-9-5-7(13(16)17)3-6-4-8(11(14)19-2)12(15)20-10(6)9/h3-5H,1-2H3
InChIKeyVEVPWAYJWQWEHP-UHFFFAOYSA-N
XLogP1.50
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-6-nitro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 2146237
8-methoxy-N-[(1S,2R)-2-methylcyclohexyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1244415
8-methoxy-3-(8-methoxy-6-nitro-2-oxochromen-3-yl)sulfonyl-6-nitrochromen-2-one
CID 11699038
N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide
CID 4917975
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23799883
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate (CID 166609293) is methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate is COC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O.
What is the InChIKey of methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate?
The InChIKey is VEVPWAYJWQWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7/c1-18-9-5-7(13(16)17)3-6-4-8(11(14)19-2)12(15)20-10(6)9/h3-5H,1-2H3.
What are the key properties of methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate?
methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate has a molecular weight of 279.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-6-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 166609293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).