6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde

C9H7BrN2O2 — CID 83901004

IUPAC6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
SMILESCn1c(=O)[nH]c2cc(Br)c(C=O)cc21
InChIInChI=1S/C9H7BrN2O2/c1-12-8-2-5(4-13)6(10)3-7(8)11-9(12)14/h2-4H,1H3,(H,11,14)
InChIKeyHXJDYZFCVRCMAC-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.44
Rot. Bonds1

About 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde

6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde (PubChem CID 83901004) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
PubChem CID83901004
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
SMILESCn1c(=O)[nH]c2cc(Br)c(C=O)cc21
InChIInChI=1S/C9H7BrN2O2/c1-12-8-2-5(4-13)6(10)3-7(8)11-9(12)14/h2-4H,1H3,(H,11,14)
InChIKeyHXJDYZFCVRCMAC-UHFFFAOYSA-N
XLogP1.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The IUPAC name of 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde (CID 83901004) is 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde is Cn1c(=O)[nH]c2cc(Br)c(C=O)cc21.
What is the InChIKey of 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
The InChIKey is HXJDYZFCVRCMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-12-8-2-5(4-13)6(10)3-7(8)11-9(12)14/h2-4H,1H3,(H,11,14).
What are the key properties of 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde?
6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde has a molecular weight of 255.07 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 83901004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).