5-amino-1,3-dimethylbenzimidazol-2-one

C9H11N3O — CID 779710

IUPAC5-amino-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N)ccc21
InChIInChI=1S/C9H11N3O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,10H2,1-2H3
InChIKeyJHKRQZQRGCCWOO-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.46
Rot. Bonds

About 5-amino-1,3-dimethylbenzimidazol-2-one

5-amino-1,3-dimethylbenzimidazol-2-one (PubChem CID 779710) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-amino-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-dimethylbenzimidazol-2-one
PubChem CID779710
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-amino-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N)ccc21
InChIInChI=1S/C9H11N3O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,10H2,1-2H3
InChIKeyJHKRQZQRGCCWOO-UHFFFAOYSA-N
XLogP0.46
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-amino-1,3-dimethylbenzimidazol-2-one (CID 779710) is 5-amino-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JHKRQZQRGCCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,10H2,1-2H3.
What are the key properties of 5-amino-1,3-dimethylbenzimidazol-2-one?
5-amino-1,3-dimethylbenzimidazol-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 779710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).