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

C16H13IN2 — CID 139081239

IUPAC(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#C[C@@H]1c2ccccc2CCN1c1ccccc1I
InChIInChI=1S/C16H13IN2/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/t16-/m1/s1
InChIKeyLBRPXFREQSOIBC-MRXNPFEDSA-N
MW360.20 g/mol
LogP3.92
Rot. Bonds1

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

(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 139081239) has the molecular formula C16H13IN2 and a molecular weight of 360.20 g/mol. Its IUPAC name is (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID139081239
Molecular FormulaC16H13IN2
Molecular Weight360.20 g/mol
Exact Mass360.01
IUPAC Name(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#C[C@@H]1c2ccccc2CCN1c1ccccc1I
InChIInChI=1S/C16H13IN2/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/t16-/m1/s1
InChIKeyLBRPXFREQSOIBC-MRXNPFEDSA-N
XLogP3.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531
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
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline
CID 10046502
1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 76901069
2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
CID 116995595
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
2-(4-isothiocyanatophenyl)-1,3-dihydroisoindole-1-carbonitrile
CID 101357599

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 139081239) is (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is N#C[C@@H]1c2ccccc2CCN1c1ccccc1I.
What is the InChIKey of (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is LBRPXFREQSOIBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13IN2/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/t16-/m1/s1.
What are the key properties of (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 360.20 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 139081239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).