2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde

C17H16N2O2 — CID 58710682

IUPAC2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde
SMILESCc1cccc2c1n(CC=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H16N2O2/c1-13-6-5-9-15-16(13)18(10-11-20)17(21)19(15)12-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3
InChIKeyRWABIIPNLDGXME-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.36
Rot. Bonds4

About 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde

2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde (PubChem CID 58710682) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde
PubChem CID58710682
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde
SMILESCc1cccc2c1n(CC=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H16N2O2/c1-13-6-5-9-15-16(13)18(10-11-20)17(21)19(15)12-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3
InChIKeyRWABIIPNLDGXME-UHFFFAOYSA-N
XLogP2.36
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde?
The IUPAC name of 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde (CID 58710682) is 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde is Cc1cccc2c1n(CC=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde?
The InChIKey is RWABIIPNLDGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-13-6-5-9-15-16(13)18(10-11-20)17(21)19(15)12-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde?
2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde has a molecular weight of 280.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-methyl-2-oxobenzimidazol-1-yl)acetaldehyde is sourced from PubChem (CID 58710682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).