3-(3-formylphenyl)-2-methylpropanenitrile

C11H11NO — CID 58949905

IUPAC3-(3-formylphenyl)-2-methylpropanenitrile
SMILESCC(C#N)Cc1cccc(C=O)c1
InChIInChI=1S/C11H11NO/c1-9(7-12)5-10-3-2-4-11(6-10)8-13/h2-4,6,8-9H,5H2,1H3
InChIKeyPBKACPWKVGTMTR-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.20
Rot. Bonds3

About 3-(3-formylphenyl)-2-methylpropanenitrile

3-(3-formylphenyl)-2-methylpropanenitrile (PubChem CID 58949905) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-(3-formylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-formylphenyl)-2-methylpropanenitrile
PubChem CID58949905
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name3-(3-formylphenyl)-2-methylpropanenitrile
SMILESCC(C#N)Cc1cccc(C=O)c1
InChIInChI=1S/C11H11NO/c1-9(7-12)5-10-3-2-4-11(6-10)8-13/h2-4,6,8-9H,5H2,1H3
InChIKeyPBKACPWKVGTMTR-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formylphenyl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-formylphenyl)-2-methylpropanenitrile (CID 58949905) is 3-(3-formylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-formylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-formylphenyl)-2-methylpropanenitrile is CC(C#N)Cc1cccc(C=O)c1.
What is the InChIKey of 3-(3-formylphenyl)-2-methylpropanenitrile?
The InChIKey is PBKACPWKVGTMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9(7-12)5-10-3-2-4-11(6-10)8-13/h2-4,6,8-9H,5H2,1H3.
What are the key properties of 3-(3-formylphenyl)-2-methylpropanenitrile?
3-(3-formylphenyl)-2-methylpropanenitrile has a molecular weight of 173.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 58949905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).