1H-benzimidazol-4-amine

C7H7N3 — CID 20329

IUPAC1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]cnc12
InChIInChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)
InChIKeyNZJKEQFPRPAEPO-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.15
Rot. Bonds

About 1H-benzimidazol-4-amine

1H-benzimidazol-4-amine (PubChem CID 20329) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 1H-benzimidazol-4-amine.

Molecular Properties

Compound Name1H-benzimidazol-4-amine
PubChem CID20329
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]cnc12
InChIInChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)
InChIKeyNZJKEQFPRPAEPO-UHFFFAOYSA-N
XLogP1.15
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-amine?
The IUPAC name of 1H-benzimidazol-4-amine (CID 20329) is 1H-benzimidazol-4-amine.
What is the SMILES notation for 1H-benzimidazol-4-amine?
The canonical SMILES for 1H-benzimidazol-4-amine is Nc1cccc2[nH]cnc12.
What is the InChIKey of 1H-benzimidazol-4-amine?
The InChIKey is NZJKEQFPRPAEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10).
What are the key properties of 1H-benzimidazol-4-amine?
1H-benzimidazol-4-amine has a molecular weight of 133.15 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-amine is sourced from PubChem (CID 20329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).