4-methyl-6-nitro-2-oxochromene-3-carboxylic acid

C11H7NO6 — CID 122370130

IUPAC4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7NO6/c1-5-7-4-6(12(16)17)2-3-8(7)18-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyVZBMNXGAYUCFAP-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.71
Rot. Bonds2

About 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid

4-methyl-6-nitro-2-oxochromene-3-carboxylic acid (PubChem CID 122370130) has the molecular formula C11H7NO6 and a molecular weight of 249.18 g/mol. Its IUPAC name is 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
PubChem CID122370130
Molecular FormulaC11H7NO6
Molecular Weight249.18 g/mol
Exact Mass249.03
IUPAC Name4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7NO6/c1-5-7-4-6(12(16)17)2-3-8(7)18-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyVZBMNXGAYUCFAP-UHFFFAOYSA-N
XLogP1.71
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
4-amino-3,6-dinitrochromen-2-one
CID 4118754
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
CID 3471221
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid?
The IUPAC name of 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid (CID 122370130) is 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid is Cc1c(C(=O)O)c(=O)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid?
The InChIKey is VZBMNXGAYUCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6/c1-5-7-4-6(12(16)17)2-3-8(7)18-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid?
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid has a molecular weight of 249.18 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nitro-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 122370130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).