1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one

C15H10ClN3O3 — CID 27041282

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C15H10ClN3O3/c16-15-11(7-10-3-1-2-4-13(10)17-15)8-18-9-12(19(21)22)5-6-14(18)20/h1-7,9H,8H2
InChIKeyKIGPJHQHQLHXFQ-UHFFFAOYSA-N
MW315.72 g/mol
LogP3.01
Rot. Bonds3

About 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one

1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one (PubChem CID 27041282) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
PubChem CID27041282
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C15H10ClN3O3/c16-15-11(7-10-3-1-2-4-13(10)17-15)8-18-9-12(19(21)22)5-6-14(18)20/h1-7,9H,8H2
InChIKeyKIGPJHQHQLHXFQ-UHFFFAOYSA-N
XLogP3.01
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
CID 38896135
3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308017
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
1-[(2-chloroquinolin-3-yl)methyl]piperidine-2,6-dione
CID 60921459
1-[(2-chloro-7-methylquinolin-3-yl)methyl]pyridin-2-one
CID 90985840
1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
CID 115944692
4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
CID 64679888
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
2-[(2-chloroquinolin-3-yl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 134098087
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
CID 79251125

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one (CID 27041282) is 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one is O=c1ccc([N+](=O)[O-])cn1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one?
The InChIKey is KIGPJHQHQLHXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-15-11(7-10-3-1-2-4-13(10)17-15)8-18-9-12(19(21)22)5-6-14(18)20/h1-7,9H,8H2.
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one?
1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one has a molecular weight of 315.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 27041282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).