4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile

C16H13ClN2 — CID 63511425

IUPAC4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCc2ccccc21
InChIInChI=1S/C16H13ClN2/c17-14-8-7-13(11-18)16(10-14)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyIXZWHILSSMRSNS-UHFFFAOYSA-N
MW268.75 g/mol
LogP4.30
Rot. Bonds1

About 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile

4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile (PubChem CID 63511425) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
PubChem CID63511425
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCc2ccccc21
InChIInChI=1S/C16H13ClN2/c17-14-8-7-13(11-18)16(10-14)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyIXZWHILSSMRSNS-UHFFFAOYSA-N
XLogP4.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile (CID 63511425) is 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile is N#Cc1ccc(Cl)cc1N1CCCc2ccccc21.
What is the InChIKey of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile?
The InChIKey is IXZWHILSSMRSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c17-14-8-7-13(11-18)16(10-14)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile?
4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile has a molecular weight of 268.75 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile is sourced from PubChem (CID 63511425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).