2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile

C17H15N3O3 — CID 4113692

IUPAC2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CCC=C2N1
InChIInChI=1S/C17H15N3O3/c1-10-13(9-18)16(11-5-7-12(8-6-11)20(22)23)17-14(19-10)3-2-4-15(17)21/h3,5-8,16-17,19H,2,4H2,1H3
InChIKeyGZFZDHDEYMHHIW-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.94
Rot. Bonds2

About 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile

2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4113692) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4113692
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CCC=C2N1
InChIInChI=1S/C17H15N3O3/c1-10-13(9-18)16(11-5-7-12(8-6-11)20(22)23)17-14(19-10)3-2-4-15(17)21/h3,5-8,16-17,19H,2,4H2,1H3
InChIKeyGZFZDHDEYMHHIW-UHFFFAOYSA-N
XLogP2.94
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.94
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

2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 5046988
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
CID 94798267
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (CID 4113692) is 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CCC=C2N1.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is GZFZDHDEYMHHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-13(9-18)16(11-5-7-12(8-6-11)20(22)23)17-14(19-10)3-2-4-15(17)21/h3,5-8,16-17,19H,2,4H2,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 309.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).