5-chloro-2-(cyanomethyl)benzonitrile

C9H5ClN2 — CID 12668062

IUPAC5-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1ccc(Cl)cc1C#N
InChIInChI=1S/C9H5ClN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2
InChIKeyQWFDHDBSMSLCTR-UHFFFAOYSA-N
MW176.61 g/mol
LogP2.28
Rot. Bonds1

About 5-chloro-2-(cyanomethyl)benzonitrile

5-chloro-2-(cyanomethyl)benzonitrile (PubChem CID 12668062) has the molecular formula C9H5ClN2 and a molecular weight of 176.61 g/mol. Its IUPAC name is 5-chloro-2-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(cyanomethyl)benzonitrile
PubChem CID12668062
Molecular FormulaC9H5ClN2
Molecular Weight176.61 g/mol
Exact Mass176.01
IUPAC Name5-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1ccc(Cl)cc1C#N
InChIInChI=1S/C9H5ClN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2
InChIKeyQWFDHDBSMSLCTR-UHFFFAOYSA-N
XLogP2.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.61
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(2S)-2-aminopropyl]-5-chlorobenzonitrile
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5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
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4-chloro-2-(hydroxymethyl)benzonitrile
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4-chloro-2-(cyanomethyl)benzoic acid
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5-chloro-2-[(2-methylphenoxy)methyl]benzonitrile
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CID 75447876
2-[4-(3-chloro-4-fluorophenyl)-2-fluorophenyl]acetonitrile
CID 175670145
2-(7-chloroquinolin-4-yl)acetonitrile
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5-amino-2-chloro-3-(cyanomethyl)benzonitrile
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4-chloro-2-cyanobenzenesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyanomethyl)benzonitrile?
The IUPAC name of 5-chloro-2-(cyanomethyl)benzonitrile (CID 12668062) is 5-chloro-2-(cyanomethyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(cyanomethyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(cyanomethyl)benzonitrile is N#CCc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(cyanomethyl)benzonitrile?
The InChIKey is QWFDHDBSMSLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2/c10-9-2-1-7(3-4-11)8(5-9)6-12/h1-2,5H,3H2.
What are the key properties of 5-chloro-2-(cyanomethyl)benzonitrile?
5-chloro-2-(cyanomethyl)benzonitrile has a molecular weight of 176.61 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyanomethyl)benzonitrile is sourced from PubChem (CID 12668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).