5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile

C9H7BrN4 — CID 18400128

IUPAC5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile
SMILESCc1c(N)c(Br)cc2[nH]c(C#N)nc12
InChIInChI=1S/C9H7BrN4/c1-4-8(12)5(10)2-6-9(4)14-7(3-11)13-6/h2H,12H2,1H3,(H,13,14)
InChIKeyFXEFRICYUIUDLC-UHFFFAOYSA-N
MW251.09 g/mol
LogP2.09
Rot. Bonds

About 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile

5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile (PubChem CID 18400128) has the molecular formula C9H7BrN4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile
PubChem CID18400128
Molecular FormulaC9H7BrN4
Molecular Weight251.09 g/mol
Exact Mass249.99
IUPAC Name5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile
SMILESCc1c(N)c(Br)cc2[nH]c(C#N)nc12
InChIInChI=1S/C9H7BrN4/c1-4-8(12)5(10)2-6-9(4)14-7(3-11)13-6/h2H,12H2,1H3,(H,13,14)
InChIKeyFXEFRICYUIUDLC-UHFFFAOYSA-N
XLogP2.09
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile?
The IUPAC name of 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile (CID 18400128) is 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile.
What is the SMILES notation for 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile?
The canonical SMILES for 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile is Cc1c(N)c(Br)cc2[nH]c(C#N)nc12.
What is the InChIKey of 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile?
The InChIKey is FXEFRICYUIUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4/c1-4-8(12)5(10)2-6-9(4)14-7(3-11)13-6/h2H,12H2,1H3,(H,13,14).
What are the key properties of 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile?
5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile has a molecular weight of 251.09 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-bromo-4-methyl-1H-benzimidazole-2-carbonitrile is sourced from PubChem (CID 18400128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).