(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile

C16H12N2 — CID 142421998

IUPAC(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile
SMILESN#C[C@@H]1[C@H]2C=C(c3ccc4ccncc4c3)C[C@@H]12
InChIInChI=1S/C16H12N2/c17-8-16-14-6-12(7-15(14)16)11-2-1-10-3-4-18-9-13(10)5-11/h1-6,9,14-16H,7H2/t14-,15+,16+/m0/s1
InChIKeyWORPRINSIOOBGJ-ARFHVFGLSA-N
MW232.29 g/mol
LogP3.41
Rot. Bonds1

About (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile

(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile (PubChem CID 142421998) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile.

Molecular Properties

Compound Name(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile
PubChem CID142421998
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile
SMILESN#C[C@@H]1[C@H]2C=C(c3ccc4ccncc4c3)C[C@@H]12
InChIInChI=1S/C16H12N2/c17-8-16-14-6-12(7-15(14)16)11-2-1-10-3-4-18-9-13(10)5-11/h1-6,9,14-16H,7H2/t14-,15+,16+/m0/s1
InChIKeyWORPRINSIOOBGJ-ARFHVFGLSA-N
XLogP3.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The IUPAC name of (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile (CID 142421998) is (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile.
What is the SMILES notation for (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The canonical SMILES for (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile is N#C[C@@H]1[C@H]2C=C(c3ccc4ccncc4c3)C[C@@H]12.
What is the InChIKey of (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The InChIKey is WORPRINSIOOBGJ-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H12N2/c17-8-16-14-6-12(7-15(14)16)11-2-1-10-3-4-18-9-13(10)5-11/h1-6,9,14-16H,7H2/t14-,15+,16+/m0/s1.
What are the key properties of (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile?
(1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-3-isoquinolin-7-ylbicyclo[3.1.0]hex-2-ene-6-carbonitrile is sourced from PubChem (CID 142421998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).