4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile

C14H12N2O — CID 114484985

IUPAC4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc(C=O)c1
InChIInChI=1S/C14H12N2O/c1-11-6-12(7-15)2-3-14(11)9-16-5-4-13(8-16)10-17/h2-6,8,10H,9H2,1H3
InChIKeySIWXRINRFGFDKV-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.53
Rot. Bonds3

About 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile

4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114484985) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114484985
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc(C=O)c1
InChIInChI=1S/C14H12N2O/c1-11-6-12(7-15)2-3-14(11)9-16-5-4-13(8-16)10-17/h2-6,8,10H,9H2,1H3
InChIKeySIWXRINRFGFDKV-UHFFFAOYSA-N
XLogP2.53
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile (CID 114484985) is 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1ccc(C=O)c1.
What is the InChIKey of 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is SIWXRINRFGFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-11-6-12(7-15)2-3-14(11)9-16-5-4-13(8-16)10-17/h2-6,8,10H,9H2,1H3.
What are the key properties of 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile?
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).