3-(5-formyl-2-methylphenyl)propanenitrile

C11H11NO — CID 130839912

IUPAC3-(5-formyl-2-methylphenyl)propanenitrile
SMILESCc1ccc(C=O)cc1CCC#N
InChIInChI=1S/C11H11NO/c1-9-4-5-10(8-13)7-11(9)3-2-6-12/h4-5,7-8H,2-3H2,1H3
InChIKeyPUNQRIOJBPUINQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.26
Rot. Bonds3

About 3-(5-formyl-2-methylphenyl)propanenitrile

3-(5-formyl-2-methylphenyl)propanenitrile (PubChem CID 130839912) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(5-formyl-2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-formyl-2-methylphenyl)propanenitrile
PubChem CID130839912
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-(5-formyl-2-methylphenyl)propanenitrile
SMILESCc1ccc(C=O)cc1CCC#N
InChIInChI=1S/C11H11NO/c1-9-4-5-10(8-13)7-11(9)3-2-6-12/h4-5,7-8H,2-3H2,1H3
InChIKeyPUNQRIOJBPUINQ-UHFFFAOYSA-N
XLogP2.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
4-(5-formyl-2-methylphenyl)but-3-enenitrile
CID 170799601
3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
CID 118831557
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
3-[2-(3-ethyl-4-methylphenyl)ethenyl]benzaldehyde
CID 123355717
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
CID 170799597
2-(2-chloro-4-formylphenyl)acetonitrile
CID 164915291
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
3-[(4-formylphenyl)methylamino]propanenitrile
CID 86109958
4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
3-(2-chloro-3,6-dimethylphenyl)propanenitrile
CID 84773025

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-2-methylphenyl)propanenitrile?
The IUPAC name of 3-(5-formyl-2-methylphenyl)propanenitrile (CID 130839912) is 3-(5-formyl-2-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-formyl-2-methylphenyl)propanenitrile?
The canonical SMILES for 3-(5-formyl-2-methylphenyl)propanenitrile is Cc1ccc(C=O)cc1CCC#N.
What is the InChIKey of 3-(5-formyl-2-methylphenyl)propanenitrile?
The InChIKey is PUNQRIOJBPUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-4-5-10(8-13)7-11(9)3-2-6-12/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 3-(5-formyl-2-methylphenyl)propanenitrile?
3-(5-formyl-2-methylphenyl)propanenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2-methylphenyl)propanenitrile is sourced from PubChem (CID 130839912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).