3-(4-nitrobenzoyl)-1H-quinolin-4-one

C16H10N2O4 — CID 4606480

IUPAC3-(4-nitrobenzoyl)-1H-quinolin-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C16H10N2O4/c19-15(10-5-7-11(8-6-10)18(21)22)13-9-17-14-4-2-1-3-12(14)16(13)20/h1-9H,(H,17,20)
InChIKeyPXESJASMSSWQSI-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.67
Rot. Bonds3

About 3-(4-nitrobenzoyl)-1H-quinolin-4-one

3-(4-nitrobenzoyl)-1H-quinolin-4-one (PubChem CID 4606480) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-1H-quinolin-4-one
PubChem CID4606480
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name3-(4-nitrobenzoyl)-1H-quinolin-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C16H10N2O4/c19-15(10-5-7-11(8-6-10)18(21)22)13-9-17-14-4-2-1-3-12(14)16(13)20/h1-9H,(H,17,20)
InChIKeyPXESJASMSSWQSI-UHFFFAOYSA-N
XLogP2.67
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxybenzoyl)-1H-quinolin-4-one
CID 53337347
1H-indol-3-yl-(4-iodophenyl)methanone
CID 43339241
N,4-dioxo-1H-quinoline-3-carboxamide
CID 118327935
3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate
CID 137290389
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone
CID 155806420
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(5-nitro-1H-indol-3-yl)-pyridin-3-ylmethanone
CID 43340513
N-cyano-4-oxo-1H-quinoline-3-carboxamide
CID 79195085
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The IUPAC name of 3-(4-nitrobenzoyl)-1H-quinolin-4-one (CID 4606480) is 3-(4-nitrobenzoyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The canonical SMILES for 3-(4-nitrobenzoyl)-1H-quinolin-4-one is O=C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(4-nitrobenzoyl)-1H-quinolin-4-one?
The InChIKey is PXESJASMSSWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15(10-5-7-11(8-6-10)18(21)22)13-9-17-14-4-2-1-3-12(14)16(13)20/h1-9H,(H,17,20).
What are the key properties of 3-(4-nitrobenzoyl)-1H-quinolin-4-one?
3-(4-nitrobenzoyl)-1H-quinolin-4-one has a molecular weight of 294.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-1H-quinolin-4-one is sourced from PubChem (CID 4606480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).