2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile

C20H12BrN3 — CID 16680528

IUPAC2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H12BrN3/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10H,(H2,23,24)
InChIKeyOUDSJYWLKPSUSF-UHFFFAOYSA-N
MW374.24 g/mol
LogP5.27
Rot. Bonds1

About 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile

2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile (PubChem CID 16680528) has the molecular formula C20H12BrN3 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile
PubChem CID16680528
Molecular FormulaC20H12BrN3
Molecular Weight374.24 g/mol
Exact Mass373.02
IUPAC Name2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H12BrN3/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10H,(H2,23,24)
InChIKeyOUDSJYWLKPSUSF-UHFFFAOYSA-N
XLogP5.27
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-Amino-4-azapyrene
CID 44537085
Benzo(h)quinoline, 2-amino-
CID 149418
3-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192090
4-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192091
(1R,9R)-4-amino-6-(4-bromophenyl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
CID 127031092
2-(3-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177650258
2-(4-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177653342
2-Amino-4-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 10470960
2-Amino-4-(4-bromophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1215304
4-Fluoro-3-naphthalen-2-ylquinolin-2-amine
CID 10891521
2-Amino-4-(4-fluorophenyl)benzo[h]quinoline-3-carbonitrile
CID 16680531
2-Amino-4-phenyl-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 856268

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile (CID 16680528) is 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile is N#Cc1c(N)nc2c(ccc3ccccc32)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile?
The InChIKey is OUDSJYWLKPSUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)24-20(23)17(18)11-22/h1-10H,(H2,23,24).
What are the key properties of 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile?
2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile has a molecular weight of 374.24 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 16680528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).