1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 307542
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(n(c2c1cccc2)CC=C)C=O
• Canonical SMILES: C=CCn1c(C=O)nc2c1cccc2
• InChI: InChI=1S/C11H10N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,8H,1,7H2
• InChIKey: OHNUVSLWAQTFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-allyl-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 118482-14-7
• MDL Number: MFCD04355428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.59158
• LogD (pH = 7.4): 2.59315
• Log P: 2.59317
• Molar Refractivity: 55.0759 cm^3
• Polarizability: 21.86136 Å^3
• Polar Surface Area: 34.89 Å^2