1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one

C17H14N2O4 — CID 171484516

IUPAC1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
SMILESCc1c(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc2n1O
InChIInChI=1S/C17H14N2O4/c1-11-15(10-12-6-8-13(9-7-12)19(22)23)17(20)14-4-2-3-5-16(14)18(11)21/h2-9,21H,10H2,1H3
InChIKeyJXRRIPSCBLHNRX-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.05
Rot. Bonds3

About 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one

1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one (PubChem CID 171484516) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
PubChem CID171484516
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
SMILESCc1c(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc2n1O
InChIInChI=1S/C17H14N2O4/c1-11-15(10-12-6-8-13(9-7-12)19(22)23)17(20)14-4-2-3-5-16(14)18(11)21/h2-9,21H,10H2,1H3
InChIKeyJXRRIPSCBLHNRX-UHFFFAOYSA-N
XLogP3.05
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one?
The IUPAC name of 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one (CID 171484516) is 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one.
What is the SMILES notation for 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one?
The canonical SMILES for 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one is Cc1c(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc2n1O.
What is the InChIKey of 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one?
The InChIKey is JXRRIPSCBLHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-15(10-12-6-8-13(9-7-12)19(22)23)17(20)14-4-2-3-5-16(14)18(11)21/h2-9,21H,10H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one?
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one has a molecular weight of 310.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one is sourced from PubChem (CID 171484516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).