3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid

C15H10N2O4 — CID 54576002

IUPAC3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid
SMILESO=Cc1c(O)ccc2[nH]c(-c3cccc(C(=O)O)c3)nc12
InChIInChI=1S/C15H10N2O4/c18-7-10-12(19)5-4-11-13(10)17-14(16-11)8-2-1-3-9(6-8)15(20)21/h1-7,19H,(H,16,17)(H,20,21)
InChIKeyJTPXNWBLUPWENT-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.45
Rot. Bonds3

About 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid

3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid (PubChem CID 54576002) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid
PubChem CID54576002
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid
SMILESO=Cc1c(O)ccc2[nH]c(-c3cccc(C(=O)O)c3)nc12
InChIInChI=1S/C15H10N2O4/c18-7-10-12(19)5-4-11-13(10)17-14(16-11)8-2-1-3-9(6-8)15(20)21/h1-7,19H,(H,16,17)(H,20,21)
InChIKeyJTPXNWBLUPWENT-UHFFFAOYSA-N
XLogP2.45
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid?
The IUPAC name of 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid (CID 54576002) is 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid?
The canonical SMILES for 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid is O=Cc1c(O)ccc2[nH]c(-c3cccc(C(=O)O)c3)nc12.
What is the InChIKey of 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid?
The InChIKey is JTPXNWBLUPWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-7-10-12(19)5-4-11-13(10)17-14(16-11)8-2-1-3-9(6-8)15(20)21/h1-7,19H,(H,16,17)(H,20,21).
What are the key properties of 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid?
3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 54576002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).