2-methyl-6-propanoylbenzonitrile

C11H11NO — CID 130951607

IUPAC2-methyl-6-propanoylbenzonitrile
SMILESCCC(=O)c1cccc(C)c1C#N
InChIInChI=1S/C11H11NO/c1-3-11(13)9-6-4-5-8(2)10(9)7-12/h4-6H,3H2,1-2H3
InChIKeyWIYYRNQGYCLNMM-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.46
Rot. Bonds2

About 2-methyl-6-propanoylbenzonitrile

2-methyl-6-propanoylbenzonitrile (PubChem CID 130951607) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-6-propanoylbenzonitrile.

Molecular Properties

Compound Name2-methyl-6-propanoylbenzonitrile
PubChem CID130951607
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-methyl-6-propanoylbenzonitrile
SMILESCCC(=O)c1cccc(C)c1C#N
InChIInChI=1S/C11H11NO/c1-3-11(13)9-6-4-5-8(2)10(9)7-12/h4-6H,3H2,1-2H3
InChIKeyWIYYRNQGYCLNMM-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-prop-1-en-2-ylbenzonitrile
CID 138509680
benzyl 2-cyano-3-methylbenzoate
CID 172648951
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
N,N-diethyl-2-methyl-6-propanoylbenzamide
CID 15867089
ethyl 2-(2-methyl-6-propanoylphenyl)acetate
CID 134614867
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
5-methyl-2-propanoylbenzonitrile
CID 131190087
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propanoylbenzonitrile?
The IUPAC name of 2-methyl-6-propanoylbenzonitrile (CID 130951607) is 2-methyl-6-propanoylbenzonitrile.
What is the SMILES notation for 2-methyl-6-propanoylbenzonitrile?
The canonical SMILES for 2-methyl-6-propanoylbenzonitrile is CCC(=O)c1cccc(C)c1C#N.
What is the InChIKey of 2-methyl-6-propanoylbenzonitrile?
The InChIKey is WIYYRNQGYCLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-11(13)9-6-4-5-8(2)10(9)7-12/h4-6H,3H2,1-2H3.
What are the key properties of 2-methyl-6-propanoylbenzonitrile?
2-methyl-6-propanoylbenzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propanoylbenzonitrile is sourced from PubChem (CID 130951607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).