2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C16H13BrN2 — CID 77105531

IUPAC2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1c1ccccc1Br
InChIInChI=1S/C16H13BrN2/c17-14-7-3-4-8-15(14)19-10-9-12-5-1-2-6-13(12)16(19)11-18/h1-8,16H,9-10H2
InChIKeyCPKFEONENRBKND-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.08
Rot. Bonds1

About 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 77105531) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID77105531
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1c1ccccc1Br
InChIInChI=1S/C16H13BrN2/c17-14-7-3-4-8-15(14)19-10-9-12-5-1-2-6-13(12)16(19)11-18/h1-8,16H,9-10H2
InChIKeyCPKFEONENRBKND-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 139081239
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
2-[4-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105727
2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105726
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
2-bromo-4-(2,3-dihydroindol-1-yl)-3-fluorobenzonitrile
CID 107533105
2-(2,3-dihydroindol-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 43291692
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
CID 134953498
1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline
CID 10046502

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 77105531) is 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is N#CC1c2ccccc2CCN1c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is CPKFEONENRBKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-14-7-3-4-8-15(14)19-10-9-12-5-1-2-6-13(12)16(19)11-18/h1-8,16H,9-10H2.
What are the key properties of 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 313.20 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 77105531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).