1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate

C14H12N2O4 — CID 139068864

IUPAC1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate
SMILESO=C(O)c1cc([O-])cc(O)c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O4/c1-2-4-7-6(3-1)8-5-9-7;8-5-1-4(7(10)11)2-6(9)3-5/h1-5H,(H,8,9);1-3,8-9H,(H,10,11)
InChIKeyBTGXHBMUQJCZAM-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.15
Rot. Bonds1

About 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate

1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate (PubChem CID 139068864) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate
PubChem CID139068864
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate
SMILESO=C(O)c1cc([O-])cc(O)c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O4/c1-2-4-7-6(3-1)8-5-9-7;8-5-1-4(7(10)11)2-6(9)3-5/h1-5H,(H,8,9);1-3,8-9H,(H,10,11)
InChIKeyBTGXHBMUQJCZAM-UHFFFAOYSA-N
XLogP1.15
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate?
The IUPAC name of 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate (CID 139068864) is 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate.
What is the SMILES notation for 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate?
The canonical SMILES for 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate is O=C(O)c1cc([O-])cc(O)c1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate?
The InChIKey is BTGXHBMUQJCZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H6O4/c1-2-4-7-6(3-1)8-5-9-7;8-5-1-4(7(10)11)2-6(9)3-5/h1-5H,(H,8,9);1-3,8-9H,(H,10,11).
What are the key properties of 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate?
1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate has a molecular weight of 272.26 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;3-carboxy-5-hydroxyphenolate is sourced from PubChem (CID 139068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).