N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide

C20H12N2O5 — CID 3813171

IUPACN-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C20H12N2O5/c23-19(21-13-6-8-14(9-7-13)22(25)26)17-11-16-15-4-2-1-3-12(15)5-10-18(16)27-20(17)24/h1-11H,(H,21,23)
InChIKeyGOHCTTULKQLEJU-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.11
Rot. Bonds3

About N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide

N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 3813171) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID3813171
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC NameN-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C20H12N2O5/c23-19(21-13-6-8-14(9-7-13)22(25)26)17-11-16-15-4-2-1-3-12(15)5-10-18(16)27-20(17)24/h1-11H,(H,21,23)
InChIKeyGOHCTTULKQLEJU-UHFFFAOYSA-N
XLogP4.11
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.11
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 6616120
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide (CID 3813171) is N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is GOHCTTULKQLEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-19(21-13-6-8-14(9-7-13)22(25)26)17-11-16-15-4-2-1-3-12(15)5-10-18(16)27-20(17)24/h1-11H,(H,21,23).
What are the key properties of N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide?
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 360.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 3813171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).