2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid

C12H12N4O3 — CID 136742897

IUPAC2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]c(-c3ccc(=O)[nH]n3)nc21
InChIInChI=1S/C12H12N4O3/c17-9-5-4-8(15-16-9)11-13-7-3-1-2-6(12(18)19)10(7)14-11/h4-6H,1-3H2,(H,13,14)(H,16,17)(H,18,19)
InChIKeySOWMSHLXCKHFOZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.66
Rot. Bonds2

About 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid

2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid (PubChem CID 136742897) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
PubChem CID136742897
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]c(-c3ccc(=O)[nH]n3)nc21
InChIInChI=1S/C12H12N4O3/c17-9-5-4-8(15-16-9)11-13-7-3-1-2-6(12(18)19)10(7)14-11/h4-6H,1-3H2,(H,13,14)(H,16,17)(H,18,19)
InChIKeySOWMSHLXCKHFOZ-UHFFFAOYSA-N
XLogP0.66
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid (CID 136742897) is 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid is O=C(O)C1CCCc2[nH]c(-c3ccc(=O)[nH]n3)nc21.
What is the InChIKey of 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is SOWMSHLXCKHFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-9-5-4-8(15-16-9)11-13-7-3-1-2-6(12(18)19)10(7)14-11/h4-6H,1-3H2,(H,13,14)(H,16,17)(H,18,19).
What are the key properties of 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid?
2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1H-pyridazin-3-yl)-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 136742897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).