2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde

C9H6N2O3 — CID 76845899

IUPAC2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1nc2c(O)cccc2[nH]1
InChIInChI=1S/C9H6N2O3/c12-4-7(14)9-10-5-2-1-3-6(13)8(5)11-9/h1-4,13H,(H,10,11)
InChIKeyPTXXMTFJIMUXSH-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.65
Rot. Bonds2

About 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde

2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde (PubChem CID 76845899) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde
PubChem CID76845899
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1nc2c(O)cccc2[nH]1
InChIInChI=1S/C9H6N2O3/c12-4-7(14)9-10-5-2-1-3-6(13)8(5)11-9/h1-4,13H,(H,10,11)
InChIKeyPTXXMTFJIMUXSH-UHFFFAOYSA-N
XLogP0.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-1H-benzimidazole-2-carboxylic acid
CID 131169172
4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 2723751
4-bromo-N-methyl-1H-benzimidazole-2-carboxamide
CID 176661682
methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
CID 130956320
4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980
4-[(4-hydroxy-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 18732368
4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 151052010
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
CID 140900900
4-phosphono-1H-benzimidazole-2-carboxylic acid
CID 19759680
1-(4-methoxy-1H-benzimidazol-2-yl)ethanone
CID 18316612
4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
CID 19759647

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde (CID 76845899) is 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde is O=CC(=O)c1nc2c(O)cccc2[nH]1.
What is the InChIKey of 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde?
The InChIKey is PTXXMTFJIMUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-4-7(14)9-10-5-2-1-3-6(13)8(5)11-9/h1-4,13H,(H,10,11).
What are the key properties of 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde?
2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde has a molecular weight of 190.16 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1H-benzimidazol-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 76845899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).