2-methylbenzonitrile

C16H14N2 — CID 162098401

IUPAC2-methylbenzonitrile
SMILESCc1ccccc1C#N.Cc1ccccc1C#N
InChIInChI=1S/2C8H7N/c2*1-7-4-2-3-5-8(7)6-9/h2*2-5H,1H3
InChIKeyZEOAPQYYBMURBF-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.73
Rot. Bonds

About 2-methylbenzonitrile

2-methylbenzonitrile (PubChem CID 162098401) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylbenzonitrile.

Molecular Properties

Compound Name2-methylbenzonitrile
PubChem CID162098401
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name2-methylbenzonitrile
SMILESCc1ccccc1C#N.Cc1ccccc1C#N
InChIInChI=1S/2C8H7N/c2*1-7-4-2-3-5-8(7)6-9/h2*2-5H,1H3
InChIKeyZEOAPQYYBMURBF-UHFFFAOYSA-N
XLogP3.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azane;2-methylbenzonitrile
CID 158673628
methanamine;2-methylbenzonitrile
CID 144641248
1,2-diisocyanobenzene;2-methylbenzonitrile;propane
CID 159852662
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile
CID 91473726
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
2-ethynyl-3-methylbenzonitrile
CID 173092424
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
1,2-diisocyanobenzene;methane;methoxy(methoxymethoxymethoxy)methane;2-methylbenzonitrile
CID 159194599
ethane;1-ethynyl-2-methylbenzene
CID 142087520

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzonitrile?
The IUPAC name of 2-methylbenzonitrile (CID 162098401) is 2-methylbenzonitrile.
What is the SMILES notation for 2-methylbenzonitrile?
The canonical SMILES for 2-methylbenzonitrile is Cc1ccccc1C#N.Cc1ccccc1C#N.
What is the InChIKey of 2-methylbenzonitrile?
The InChIKey is ZEOAPQYYBMURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N/c2*1-7-4-2-3-5-8(7)6-9/h2*2-5H,1H3.
What are the key properties of 2-methylbenzonitrile?
2-methylbenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzonitrile is sourced from PubChem (CID 162098401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).