4-(5-formyl-2-methylphenyl)but-3-enenitrile

C12H11NO — CID 170799601

IUPAC4-(5-formyl-2-methylphenyl)but-3-enenitrile
SMILESCc1ccc(C=O)cc1C=CCC#N
InChIInChI=1S/C12H11NO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h2,4-6,8-9H,3H2,1H3
InChIKeySFTPBWWTSGEXJB-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.73
Rot. Bonds3

About 4-(5-formyl-2-methylphenyl)but-3-enenitrile

4-(5-formyl-2-methylphenyl)but-3-enenitrile (PubChem CID 170799601) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(5-formyl-2-methylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(5-formyl-2-methylphenyl)but-3-enenitrile
PubChem CID170799601
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(5-formyl-2-methylphenyl)but-3-enenitrile
SMILESCc1ccc(C=O)cc1C=CCC#N
InChIInChI=1S/C12H11NO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h2,4-6,8-9H,3H2,1H3
InChIKeySFTPBWWTSGEXJB-UHFFFAOYSA-N
XLogP2.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.73
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 4-(5-formyl-2-methylphenyl)but-3-enenitrile?
The IUPAC name of 4-(5-formyl-2-methylphenyl)but-3-enenitrile (CID 170799601) is 4-(5-formyl-2-methylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(5-formyl-2-methylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(5-formyl-2-methylphenyl)but-3-enenitrile is Cc1ccc(C=O)cc1C=CCC#N.
What is the InChIKey of 4-(5-formyl-2-methylphenyl)but-3-enenitrile?
The InChIKey is SFTPBWWTSGEXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-5-6-11(9-14)8-12(10)4-2-3-7-13/h2,4-6,8-9H,3H2,1H3.
What are the key properties of 4-(5-formyl-2-methylphenyl)but-3-enenitrile?
4-(5-formyl-2-methylphenyl)but-3-enenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-methylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).