2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H19ClN4O3 — CID 3644733

IUPAC2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H19ClN4O3/c1-13-4-2-5-14(10-13)21-16(12-25)23(26)27(18-6-3-7-20(29)22(18)21)17-9-8-15(24)11-19(17)28(30)31/h2,4-5,8-11,21H,3,6-7,26H2,1H3
InChIKeyXYMZAAHJOGUHTQ-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.86
Rot. Bonds3

About 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3644733) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3644733
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H19ClN4O3/c1-13-4-2-5-14(10-13)21-16(12-25)23(26)27(18-6-3-7-20(29)22(18)21)17-9-8-15(24)11-19(17)28(30)31/h2,4-5,8-11,21H,3,6-7,26H2,1H3
InChIKeyXYMZAAHJOGUHTQ-UHFFFAOYSA-N
XLogP4.86
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4230709
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
2-amino-4-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4155891
2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4090432
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364
(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25287450
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287526
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4164673

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3644733) is 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XYMZAAHJOGUHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-13-4-2-5-14(10-13)21-16(12-25)23(26)27(18-6-3-7-20(29)22(18)21)17-9-8-15(24)11-19(17)28(30)31/h2,4-5,8-11,21H,3,6-7,26H2,1H3.
What are the key properties of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 434.88 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3644733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).