3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid

C16H10N4O3 — CID 46397573

IUPAC3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12
InChIInChI=1S/C16H10N4O3/c21-14-10-6-2-1-5-9(10)13(15(22)23)19-20(14)16-17-11-7-3-4-8-12(11)18-16/h1-8H,(H,17,18)(H,22,23)
InChIKeyBXBIVTVLEKHQAY-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.96
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid

3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 46397573) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
PubChem CID46397573
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12
InChIInChI=1S/C16H10N4O3/c21-14-10-6-2-1-5-9(10)13(15(22)23)19-20(14)16-17-11-7-3-4-8-12(11)18-16/h1-8H,(H,17,18)(H,22,23)
InChIKeyBXBIVTVLEKHQAY-UHFFFAOYSA-N
XLogP1.96
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid (CID 46397573) is 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is BXBIVTVLEKHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c21-14-10-6-2-1-5-9(10)13(15(22)23)19-20(14)16-17-11-7-3-4-8-12(11)18-16/h1-8H,(H,17,18)(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid?
3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 46397573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).