(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C17H15N3O3 — CID 749192

IUPAC(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
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/h5-8,16,19H,2-4H2,1H3/t16-/m1/s1
InChIKeyLZIHRECZONMLAK-MRXNPFEDSA-N
MW309.32 g/mol
LogP3.09
Rot. Bonds2

About (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 749192) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID749192
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
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/h5-8,16,19H,2-4H2,1H3/t16-/m1/s1
InChIKeyLZIHRECZONMLAK-MRXNPFEDSA-N
XLogP3.09
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.09
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
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2811273
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2917369
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1047833
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1348842
11-methylidene-10-(4-nitrophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-9-one
CID 167512794
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 749192) is (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is LZIHRECZONMLAK-MRXNPFEDSA-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/h5-8,16,19H,2-4H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 749192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).