2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H12BrClN2O — CID 63510871

IUPAC2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Oc1ccc(Cl)cc1Br)CCCC2
InChIInChI=1S/C16H12BrClN2O/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2
InChIKeyGXUNJROQGGHXNE-UHFFFAOYSA-N
MW363.64 g/mol
LogP5.04
Rot. Bonds2

About 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 63510871) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID63510871
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Oc1ccc(Cl)cc1Br)CCCC2
InChIInChI=1S/C16H12BrClN2O/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2
InChIKeyGXUNJROQGGHXNE-UHFFFAOYSA-N
XLogP5.04
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 81269273
2-(4-chloro-3,5-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63514485
2-(4-chloro-3-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 82716485
2-(2-amino-3-hydroxyphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 114764610
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-[2-(2-hydroxyethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 107712416
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107635244
2-(2,4-dichloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63517647
2-(2-aminoethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62347989
2-[(4-chlorophenyl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980616
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 112842956

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 63510871) is 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Oc1ccc(Cl)cc1Br)CCCC2.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GXUNJROQGGHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 363.64 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 63510871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).