2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one

C16H12N4O — CID 703759

IUPAC2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O/c1-10-11-6-2-3-7-12(11)15(21)20(19-10)16-17-13-8-4-5-9-14(13)18-16/h2-9H,1H3,(H,17,18)
InChIKeyOAWGMLUPQJLXHH-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds1

About 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one

2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one (PubChem CID 703759) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one
PubChem CID703759
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O/c1-10-11-6-2-3-7-12(11)15(21)20(19-10)16-17-13-8-4-5-9-14(13)18-16/h2-9H,1H3,(H,17,18)
InChIKeyOAWGMLUPQJLXHH-UHFFFAOYSA-N
XLogP2.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one (CID 703759) is 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one is Cc1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one?
The InChIKey is OAWGMLUPQJLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-10-11-6-2-3-7-12(11)15(21)20(19-10)16-17-13-8-4-5-9-14(13)18-16/h2-9H,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one?
2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one has a molecular weight of 276.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-methylphthalazin-1-one is sourced from PubChem (CID 703759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).