5-bromo-1-ethylbenzimidazole-2-carbaldehyde

C10H9BrN2O — CID 63772017

IUPAC5-bromo-1-ethylbenzimidazole-2-carbaldehyde
SMILESCCn1c(C=O)nc2cc(Br)ccc21
InChIInChI=1S/C10H9BrN2O/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14/h3-6H,2H2,1H3
InChIKeyCJJJAZYEWOZGFH-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-1-ethylbenzimidazole-2-carbaldehyde

5-bromo-1-ethylbenzimidazole-2-carbaldehyde (PubChem CID 63772017) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 5-bromo-1-ethylbenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-ethylbenzimidazole-2-carbaldehyde
PubChem CID63772017
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name5-bromo-1-ethylbenzimidazole-2-carbaldehyde
SMILESCCn1c(C=O)nc2cc(Br)ccc21
InChIInChI=1S/C10H9BrN2O/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14/h3-6H,2H2,1H3
InChIKeyCJJJAZYEWOZGFH-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.63
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 5-bromo-1-ethylbenzimidazole-2-carbaldehyde?
The IUPAC name of 5-bromo-1-ethylbenzimidazole-2-carbaldehyde (CID 63772017) is 5-bromo-1-ethylbenzimidazole-2-carbaldehyde.
What is the SMILES notation for 5-bromo-1-ethylbenzimidazole-2-carbaldehyde?
The canonical SMILES for 5-bromo-1-ethylbenzimidazole-2-carbaldehyde is CCn1c(C=O)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethylbenzimidazole-2-carbaldehyde?
The InChIKey is CJJJAZYEWOZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14/h3-6H,2H2,1H3.
What are the key properties of 5-bromo-1-ethylbenzimidazole-2-carbaldehyde?
5-bromo-1-ethylbenzimidazole-2-carbaldehyde has a molecular weight of 253.10 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethylbenzimidazole-2-carbaldehyde is sourced from PubChem (CID 63772017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).