2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid

C11H7NO7 — CID 68975448

IUPAC2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid
SMILESCOc1oc2c([N+](=O)[O-])cccc2c(=O)c1C(=O)O
InChIInChI=1S/C11H7NO7/c1-18-11-7(10(14)15)8(13)5-3-2-4-6(12(16)17)9(5)19-11/h2-4H,1H3,(H,14,15)
InChIKeyJRWHXNIGJBHYOI-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.41
Rot. Bonds3

About 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid

2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid (PubChem CID 68975448) has the molecular formula C11H7NO7 and a molecular weight of 265.18 g/mol. Its IUPAC name is 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid
PubChem CID68975448
Molecular FormulaC11H7NO7
Molecular Weight265.18 g/mol
Exact Mass265.02
IUPAC Name2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid
SMILESCOc1oc2c([N+](=O)[O-])cccc2c(=O)c1C(=O)O
InChIInChI=1S/C11H7NO7/c1-18-11-7(10(14)15)8(13)5-3-2-4-6(12(16)17)9(5)19-11/h2-4H,1H3,(H,14,15)
InChIKeyJRWHXNIGJBHYOI-UHFFFAOYSA-N
XLogP1.41
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-oxoisochromene-4-carboxylic acid
CID 19778205
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 5-nitro-1-oxoisochromene-3-carboxylate
CID 139128739
2-fluoro-6-nitrobenzoic acid
CID 603758
potassium 2-methoxy-3-nitrophenol
CID 67083613
CID 70569621
CID 70569621
2-chloro-6-nitrobenzoic acid
CID 170923318

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid?
The IUPAC name of 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid (CID 68975448) is 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid?
The canonical SMILES for 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid is COc1oc2c([N+](=O)[O-])cccc2c(=O)c1C(=O)O.
What is the InChIKey of 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid?
The InChIKey is JRWHXNIGJBHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO7/c1-18-11-7(10(14)15)8(13)5-3-2-4-6(12(16)17)9(5)19-11/h2-4H,1H3,(H,14,15).
What are the key properties of 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid?
2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid has a molecular weight of 265.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid is sourced from PubChem (CID 68975448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).