3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one

C21H15N3O4 — CID 25069231

IUPAC3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccn(Cc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H15N3O4/c25-20(14-5-7-18(8-6-14)24(27)28)16-9-10-23(12-16)13-17-11-15-3-1-2-4-19(15)22-21(17)26/h1-12H,13H2,(H,22,26)
InChIKeyPYQNCGJQNUKMGG-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.52
Rot. Bonds5

About 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one

3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 25069231) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one
PubChem CID25069231
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccn(Cc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H15N3O4/c25-20(14-5-7-18(8-6-14)24(27)28)16-9-10-23(12-16)13-17-11-15-3-1-2-4-19(15)22-21(17)26/h1-12H,13H2,(H,22,26)
InChIKeyPYQNCGJQNUKMGG-UHFFFAOYSA-N
XLogP3.52
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
CID 71538013
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-phenylbenzamide
CID 1424779
N-(4-methoxyphenyl)-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1312261
3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate
CID 137290389
6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
CID 11472096
N-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-nitrobenzamide
CID 2023817
3-[(4-benzoylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 110362990
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one (CID 25069231) is 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one is O=C(c1ccc([N+](=O)[O-])cc1)c1ccn(Cc2cc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is PYQNCGJQNUKMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-20(14-5-7-18(8-6-14)24(27)28)16-9-10-23(12-16)13-17-11-15-3-1-2-4-19(15)22-21(17)26/h1-12H,13H2,(H,22,26).
What are the key properties of 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one?
3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 373.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 25069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).