1-pentan-3-ylbenzimidazole-5-carbaldehyde

C13H16N2O — CID 176677705

IUPAC1-pentan-3-ylbenzimidazole-5-carbaldehyde
SMILESCCC(CC)n1cnc2cc(C=O)ccc21
InChIInChI=1S/C13H16N2O/c1-3-11(4-2)15-9-14-12-7-10(8-16)5-6-13(12)15/h5-9,11H,3-4H2,1-2H3
InChIKeyFNSPGFCESMQRCJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.21
Rot. Bonds4

About 1-pentan-3-ylbenzimidazole-5-carbaldehyde

1-pentan-3-ylbenzimidazole-5-carbaldehyde (PubChem CID 176677705) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-pentan-3-ylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-pentan-3-ylbenzimidazole-5-carbaldehyde
PubChem CID176677705
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-pentan-3-ylbenzimidazole-5-carbaldehyde
SMILESCCC(CC)n1cnc2cc(C=O)ccc21
InChIInChI=1S/C13H16N2O/c1-3-11(4-2)15-9-14-12-7-10(8-16)5-6-13(12)15/h5-9,11H,3-4H2,1-2H3
InChIKeyFNSPGFCESMQRCJ-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.21
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 1-pentan-3-ylbenzimidazole-5-carbaldehyde?
The IUPAC name of 1-pentan-3-ylbenzimidazole-5-carbaldehyde (CID 176677705) is 1-pentan-3-ylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-pentan-3-ylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 1-pentan-3-ylbenzimidazole-5-carbaldehyde is CCC(CC)n1cnc2cc(C=O)ccc21.
What is the InChIKey of 1-pentan-3-ylbenzimidazole-5-carbaldehyde?
The InChIKey is FNSPGFCESMQRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11(4-2)15-9-14-12-7-10(8-16)5-6-13(12)15/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 1-pentan-3-ylbenzimidazole-5-carbaldehyde?
1-pentan-3-ylbenzimidazole-5-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-ylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 176677705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).