2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile

C11H10N2O — CID 19746279

IUPAC2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)cc(CC#N)c1
InChIInChI=1S/C11H10N2O/c1-14-11-7-9(2-4-12)6-10(8-11)3-5-13/h6-8H,2-3H2,1H3
InChIKeyILHGQSJGISJRCM-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.83
Rot. Bonds3

About 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile

2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile (PubChem CID 19746279) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
PubChem CID19746279
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)cc(CC#N)c1
InChIInChI=1S/C11H10N2O/c1-14-11-7-9(2-4-12)6-10(8-11)3-5-13/h6-8H,2-3H2,1H3
InChIKeyILHGQSJGISJRCM-UHFFFAOYSA-N
XLogP1.83
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1-methoxy-3-methyl-5-prop-2-ynylbenzene
CID 21060199

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile (CID 19746279) is 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile is COc1cc(CC#N)cc(CC#N)c1.
What is the InChIKey of 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile?
The InChIKey is ILHGQSJGISJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-14-11-7-9(2-4-12)6-10(8-11)3-5-13/h6-8H,2-3H2,1H3.
What are the key properties of 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile?
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile is sourced from PubChem (CID 19746279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).