3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde

C18H16N2O — CID 87280714

IUPAC3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1-n1c(C2CC2)nc2ccccc21
InChIInChI=1S/C18H16N2O/c1-12-14(11-21)5-4-8-16(12)20-17-7-3-2-6-15(17)19-18(20)13-9-10-13/h2-8,11,13H,9-10H2,1H3
InChIKeyCABACVCLRXGMJD-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.02
Rot. Bonds3

About 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde

3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde (PubChem CID 87280714) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde
PubChem CID87280714
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1-n1c(C2CC2)nc2ccccc21
InChIInChI=1S/C18H16N2O/c1-12-14(11-21)5-4-8-16(12)20-17-7-3-2-6-15(17)19-18(20)13-9-10-13/h2-8,11,13H,9-10H2,1H3
InChIKeyCABACVCLRXGMJD-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde?
The IUPAC name of 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde (CID 87280714) is 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde.
What is the SMILES notation for 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde?
The canonical SMILES for 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde is Cc1c(C=O)cccc1-n1c(C2CC2)nc2ccccc21.
What is the InChIKey of 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde?
The InChIKey is CABACVCLRXGMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-12-14(11-21)5-4-8-16(12)20-17-7-3-2-6-15(17)19-18(20)13-9-10-13/h2-8,11,13H,9-10H2,1H3.
What are the key properties of 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde?
3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde has a molecular weight of 276.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylbenzimidazol-1-yl)-2-methylbenzaldehyde is sourced from PubChem (CID 87280714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).