methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate

C19H14N2O7 — CID 1247170

IUPACmethyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c1
InChIInChI=1S/C19H14N2O7/c1-10-3-4-11(18(23)27-2)9-15(10)20-17(22)14-8-12-7-13(21(25)26)5-6-16(12)28-19(14)24/h3-9H,1-2H3,(H,20,22)
InChIKeyGBBOGWAXXTZGPH-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.05
Rot. Bonds4

About methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate

methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate (PubChem CID 1247170) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
PubChem CID1247170
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Namemethyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c1
InChIInChI=1S/C19H14N2O7/c1-10-3-4-11(18(23)27-2)9-15(10)20-17(22)14-8-12-7-13(21(25)26)5-6-16(12)28-19(14)24/h3-9H,1-2H3,(H,20,22)
InChIKeyGBBOGWAXXTZGPH-UHFFFAOYSA-N
XLogP3.05
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 4558151
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate (CID 1247170) is methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c1.
What is the InChIKey of methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The InChIKey is GBBOGWAXXTZGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-10-3-4-11(18(23)27-2)9-15(10)20-17(22)14-8-12-7-13(21(25)26)5-6-16(12)28-19(14)24/h3-9H,1-2H3,(H,20,22).
What are the key properties of methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate has a molecular weight of 382.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 1247170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).