2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C29H23BrN4O3 — CID 5050515

About 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5050515) has the molecular formula C29H23BrN4O3 and a molecular weight of 555.43 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5050515
• Molecular Formula: C29H23BrN4O3
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.10
• IUPAC Name: 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CC(c1ccccc1)CC2=O
• InChI: InChI=1S/C29H23BrN4O3/c1-17-7-12-22(34(36)37)15-24(17)33-25-13-20(18-5-3-2-4-6-18)14-26(35)28(25)27(23(16-31)29(33)32)19-8-10-21(30)11-9-19/h2-12,15,20,27H,13-14,32H2,1H3
• InChIKey: DWMOHTHGNNSHCO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5050515) is 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc([N+](=O)[O-])cc1N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CC(c1ccccc1)CC2=O.

What is the InChIKey of 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is DWMOHTHGNNSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O3/c1-17-7-12-22(34(36)37)15-24(17)33-25-13-20(18-5-3-2-4-6-18)14-26(35)28(25)27(23(16-31)29(33)32)19-8-10-21(30)11-9-19/h2-12,15,20,27H,13-14,32H2,1H3.

What are the key properties of 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 555.43 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5050515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).