2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile

C15H17ClN2 — CID 154985196

IUPAC2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
SMILESCC(C)C1C2CN(c3ccc(C#N)c(Cl)c3)CC21
InChIInChI=1S/C15H17ClN2/c1-9(2)15-12-7-18(8-13(12)15)11-4-3-10(6-17)14(16)5-11/h3-5,9,12-13,15H,7-8H2,1-2H3
InChIKeyICPBDODLNTUPOG-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.55
Rot. Bonds2

About 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile

2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile (PubChem CID 154985196) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
PubChem CID154985196
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
SMILESCC(C)C1C2CN(c3ccc(C#N)c(Cl)c3)CC21
InChIInChI=1S/C15H17ClN2/c1-9(2)15-12-7-18(8-13(12)15)11-4-3-10(6-17)14(16)5-11/h3-5,9,12-13,15H,7-8H2,1-2H3
InChIKeyICPBDODLNTUPOG-UHFFFAOYSA-N
XLogP3.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile (CID 154985196) is 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile is CC(C)C1C2CN(c3ccc(C#N)c(Cl)c3)CC21.
What is the InChIKey of 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
The InChIKey is ICPBDODLNTUPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-9(2)15-12-7-18(8-13(12)15)11-4-3-10(6-17)14(16)5-11/h3-5,9,12-13,15H,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile?
2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile has a molecular weight of 260.77 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile is sourced from PubChem (CID 154985196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).