6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

C8H6ClN3O3 — CID 89378308

IUPAC6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNc1c(C(=O)O)cc2[nH]c(=O)[nH]c2c1Cl
InChIInChI=1S/C8H6ClN3O3/c9-4-5(10)2(7(13)14)1-3-6(4)12-8(15)11-3/h1H,10H2,(H,13,14)(H2,11,12,15)
InChIKeySYYNOBYVNIZBCE-UHFFFAOYSA-N
MW227.61 g/mol
LogP0.79
Rot. Bonds1

About 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 89378308) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID89378308
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNc1c(C(=O)O)cc2[nH]c(=O)[nH]c2c1Cl
InChIInChI=1S/C8H6ClN3O3/c9-4-5(10)2(7(13)14)1-3-6(4)12-8(15)11-3/h1H,10H2,(H,13,14)(H2,11,12,15)
InChIKeySYYNOBYVNIZBCE-UHFFFAOYSA-N
XLogP0.79
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 50.79
H-Bond Donors ≤ 54
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 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 89378308) is 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is Nc1c(C(=O)O)cc2[nH]c(=O)[nH]c2c1Cl.
What is the InChIKey of 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is SYYNOBYVNIZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c9-4-5(10)2(7(13)14)1-3-6(4)12-8(15)11-3/h1H,10H2,(H,13,14)(H2,11,12,15).
What are the key properties of 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 227.61 g/mol, XLogP of 0.79, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 89378308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).