2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

C23H19N3O3 — CID 3553005

IUPAC2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C#N
InChIInChI=1S/C23H19N3O3/c1-14-19(13-24)22(16-8-5-9-18(10-16)26(28)29)23-20(25-14)11-17(12-21(23)27)15-6-3-2-4-7-15/h2-10,17,19,22,25H,1,11-12H2
InChIKeyVRQYFTWWDAIGJN-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.34
Rot. Bonds3

About 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile

2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (PubChem CID 3553005) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
PubChem CID3553005
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C#N
InChIInChI=1S/C23H19N3O3/c1-14-19(13-24)22(16-8-5-9-18(10-16)26(28)29)23-20(25-14)11-17(12-21(23)27)15-6-3-2-4-7-15/h2-10,17,19,22,25H,1,11-12H2
InChIKeyVRQYFTWWDAIGJN-UHFFFAOYSA-N
XLogP4.34
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.34
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'}

Analyze 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
(6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1299867
4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4616375
cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863191
2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361693
6-(2-chloro-5-nitrophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884999
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934229
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The IUPAC name of 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile (CID 3553005) is 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is C=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C#N.
What is the InChIKey of 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
The InChIKey is VRQYFTWWDAIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-14-19(13-24)22(16-8-5-9-18(10-16)26(28)29)23-20(25-14)11-17(12-21(23)27)15-6-3-2-4-7-15/h2-10,17,19,22,25H,1,11-12H2.
What are the key properties of 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile?
2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile has a molecular weight of 385.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).