5-aminobenzimidazol-2-one;hydrate

C7H7N3O2 — CID 70528295

IUPAC5-aminobenzimidazol-2-one;hydrate
SMILESNc1ccc2c(c1)=NC(=O)N=2.O
InChIInChI=1S/C7H5N3O.H2O/c8-4-1-2-5-6(3-4)10-7(11)9-5;/h1-3H,8H2;1H2
InChIKeyIEYITXBCYFPNIL-UHFFFAOYSA-N
MW165.15 g/mol
LogP-1.18
Rot. Bonds

About 5-aminobenzimidazol-2-one;hydrate

5-aminobenzimidazol-2-one;hydrate (PubChem CID 70528295) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 5-aminobenzimidazol-2-one;hydrate.

Molecular Properties

Compound Name5-aminobenzimidazol-2-one;hydrate
PubChem CID70528295
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name5-aminobenzimidazol-2-one;hydrate
SMILESNc1ccc2c(c1)=NC(=O)N=2.O
InChIInChI=1S/C7H5N3O.H2O/c8-4-1-2-5-6(3-4)10-7(11)9-5;/h1-3H,8H2;1H2
InChIKeyIEYITXBCYFPNIL-UHFFFAOYSA-N
XLogP-1.18
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2H-1,3-benzodiazol-2-one
CID 15250547
5-Amino-6-methylbenzimidazol-2-one
CID 18704058
5,6-Diamino-2H-benzo[d]imidazol-2-one
CID 21453712
Aminobenzimidazolon
CID 22311913
Diaminobenzimidazolon
CID 89854208
5-Amino-6-chlorobenzimidazolone
CID 18704059
4-Chloro-6-aminobenzimidazolone
CID 18970469
6-Amino-4-bromobenzimidazol-2-one
CID 18970478
6-Amino-4-methylbenzimidazol-2-one
CID 21528786
(2-Oxobenzimidazol-5-yl)urea
CID 66923388
Benzimidazol-2-one;hydrate
CID 70570611
5-Amino-1-oxidobenzimidazol-1-ium-2-one
CID 153525228

Frequently Asked Questions

What is the IUPAC name of 5-aminobenzimidazol-2-one;hydrate?
The IUPAC name of 5-aminobenzimidazol-2-one;hydrate (CID 70528295) is 5-aminobenzimidazol-2-one;hydrate.
What is the SMILES notation for 5-aminobenzimidazol-2-one;hydrate?
The canonical SMILES for 5-aminobenzimidazol-2-one;hydrate is Nc1ccc2c(c1)=NC(=O)N=2.O.
What is the InChIKey of 5-aminobenzimidazol-2-one;hydrate?
The InChIKey is IEYITXBCYFPNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O.H2O/c8-4-1-2-5-6(3-4)10-7(11)9-5;/h1-3H,8H2;1H2.
What are the key properties of 5-aminobenzimidazol-2-one;hydrate?
5-aminobenzimidazol-2-one;hydrate has a molecular weight of 165.15 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminobenzimidazol-2-one;hydrate is sourced from PubChem (CID 70528295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).