2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide

C22H14BrN3O3 — CID 5047594

IUPAC2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C22H14BrN3O3/c23-15-10-8-14(9-11-15)21-13-19(18-6-1-2-7-20(18)25-21)22(27)24-16-4-3-5-17(12-16)26(28)29/h1-13H,(H,24,27)
InChIKeyHKIZOGORDDBXMF-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.82
Rot. Bonds4

About 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide

2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide (PubChem CID 5047594) has the molecular formula C22H14BrN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
PubChem CID5047594
Molecular FormulaC22H14BrN3O3
Molecular Weight448.28 g/mol
Exact Mass447.02
IUPAC Name2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C22H14BrN3O3/c23-15-10-8-14(9-11-15)21-13-19(18-6-1-2-7-20(18)25-21)22(27)24-16-4-3-5-17(12-16)26(28)29/h1-13H,(H,24,27)
InChIKeyHKIZOGORDDBXMF-UHFFFAOYSA-N
XLogP5.82
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1220548
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
2-(4-bromophenyl)-N-(3,5-dimethylphenyl)quinoline-4-carboxamide
CID 2163425
2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1023167
2-(4-bromophenyl)-N-[(3-nitrophenyl)methylideneamino]quinoline-4-carboxamide
CID 2337421
2-cyclopropyl-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 9040689
N-(3-nitrophenyl)-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 1003099
N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 3107712
2-(4-bromophenyl)-N-(3-chloro-4-fluorophenyl)quinoline-4-carboxamide
CID 4589814
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 4196930
2-(4-bromophenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 4289589
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide (CID 5047594) is 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is HKIZOGORDDBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O3/c23-15-10-8-14(9-11-15)21-13-19(18-6-1-2-7-20(18)25-21)22(27)24-16-4-3-5-17(12-16)26(28)29/h1-13H,(H,24,27).
What are the key properties of 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 448.28 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).