3-chloro-2-methoxybenzonitrile

C8H6ClNO — CID 82652815

IUPAC3-chloro-2-methoxybenzonitrile
SMILESCOc1c(Cl)cccc1C#N
InChIInChI=1S/C8H6ClNO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,1H3
InChIKeyWWBDQIYXXXYFQJ-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.22
Rot. Bonds1

About 3-chloro-2-methoxybenzonitrile

3-chloro-2-methoxybenzonitrile (PubChem CID 82652815) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 3-chloro-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-2-methoxybenzonitrile
PubChem CID82652815
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name3-chloro-2-methoxybenzonitrile
SMILESCOc1c(Cl)cccc1C#N
InChIInChI=1S/C8H6ClNO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,1H3
InChIKeyWWBDQIYXXXYFQJ-UHFFFAOYSA-N
XLogP2.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(2,6-dichlorophenoxy)methyl]benzonitrile
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5-amino-3-chloro-2-methoxybenzonitrile
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2-chlorobenzonitrile;hydron
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6,7-dimethoxynaphthalene-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxybenzonitrile?
The IUPAC name of 3-chloro-2-methoxybenzonitrile (CID 82652815) is 3-chloro-2-methoxybenzonitrile.
What is the SMILES notation for 3-chloro-2-methoxybenzonitrile?
The canonical SMILES for 3-chloro-2-methoxybenzonitrile is COc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-methoxybenzonitrile?
The InChIKey is WWBDQIYXXXYFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,1H3.
What are the key properties of 3-chloro-2-methoxybenzonitrile?
3-chloro-2-methoxybenzonitrile has a molecular weight of 167.59 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxybenzonitrile is sourced from PubChem (CID 82652815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).