1H-benzimidazol-3-ium;4-carboxyphenolate

C14H12N2O3 — CID 139592982

IUPAC1H-benzimidazol-3-ium;4-carboxyphenolate
SMILESO=C(O)c1ccc([O-])cc1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O3/c1-2-4-7-6(3-1)8-5-9-7;8-6-3-1-5(2-4-6)7(9)10/h1-5H,(H,8,9);1-4,8H,(H,9,10)
InChIKeyNZJBHAQQRFQISA-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.44
Rot. Bonds1

About 1H-benzimidazol-3-ium;4-carboxyphenolate

1H-benzimidazol-3-ium;4-carboxyphenolate (PubChem CID 139592982) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;4-carboxyphenolate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;4-carboxyphenolate
PubChem CID139592982
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1H-benzimidazol-3-ium;4-carboxyphenolate
SMILESO=C(O)c1ccc([O-])cc1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O3/c1-2-4-7-6(3-1)8-5-9-7;8-6-3-1-5(2-4-6)7(9)10/h1-5H,(H,8,9);1-4,8H,(H,9,10)
InChIKeyNZJBHAQQRFQISA-UHFFFAOYSA-N
XLogP1.44
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;4-carboxyphenolate?
The IUPAC name of 1H-benzimidazol-3-ium;4-carboxyphenolate (CID 139592982) is 1H-benzimidazol-3-ium;4-carboxyphenolate.
What is the SMILES notation for 1H-benzimidazol-3-ium;4-carboxyphenolate?
The canonical SMILES for 1H-benzimidazol-3-ium;4-carboxyphenolate is O=C(O)c1ccc([O-])cc1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;4-carboxyphenolate?
The InChIKey is NZJBHAQQRFQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H6O3/c1-2-4-7-6(3-1)8-5-9-7;8-6-3-1-5(2-4-6)7(9)10/h1-5H,(H,8,9);1-4,8H,(H,9,10).
What are the key properties of 1H-benzimidazol-3-ium;4-carboxyphenolate?
1H-benzimidazol-3-ium;4-carboxyphenolate has a molecular weight of 256.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;4-carboxyphenolate is sourced from PubChem (CID 139592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).