2-propyl-3H-benzimidazole-5-carbaldehyde

C11H12N2O — CID 45077925

IUPAC2-propyl-3H-benzimidazole-5-carbaldehyde
SMILESCCCc1nc2ccc(C=O)cc2[nH]1
InChIInChI=1S/C11H12N2O/c1-2-3-11-12-9-5-4-8(7-14)6-10(9)13-11/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyQKVRNJQCEZHHOU-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.33
Rot. Bonds3

About 2-propyl-3H-benzimidazole-5-carbaldehyde

2-propyl-3H-benzimidazole-5-carbaldehyde (PubChem CID 45077925) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-propyl-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-propyl-3H-benzimidazole-5-carbaldehyde
PubChem CID45077925
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-propyl-3H-benzimidazole-5-carbaldehyde
SMILESCCCc1nc2ccc(C=O)cc2[nH]1
InChIInChI=1S/C11H12N2O/c1-2-3-11-12-9-5-4-8(7-14)6-10(9)13-11/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyQKVRNJQCEZHHOU-UHFFFAOYSA-N
XLogP2.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 2-propyl-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-propyl-3H-benzimidazole-5-carbaldehyde (CID 45077925) is 2-propyl-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-propyl-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-propyl-3H-benzimidazole-5-carbaldehyde is CCCc1nc2ccc(C=O)cc2[nH]1.
What is the InChIKey of 2-propyl-3H-benzimidazole-5-carbaldehyde?
The InChIKey is QKVRNJQCEZHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-3-11-12-9-5-4-8(7-14)6-10(9)13-11/h4-7H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-propyl-3H-benzimidazole-5-carbaldehyde?
2-propyl-3H-benzimidazole-5-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 45077925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).