2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one

C16H13N4O+ — CID 3668352

IUPAC2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2[nH]c3ccccc3[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)/p+1
InChIKeyOAWGMLUPQJLXHH-UHFFFAOYSA-O
MW277.31 g/mol
LogP1.99
Rot. Bonds1

About 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one

2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one (PubChem CID 3668352) has the molecular formula C16H13N4O+ and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one
PubChem CID3668352
Molecular FormulaC16H13N4O+
Molecular Weight277.31 g/mol
Exact Mass277.11
IUPAC Name2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2[nH]c3ccccc3[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)/p+1
InChIKeyOAWGMLUPQJLXHH-UHFFFAOYSA-O
XLogP1.99
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
2-(5-chloro-2-methylphenyl)-4-methylphthalazin-1-one
CID 7277251
2-(2,4-dichlorophenyl)-4-methylphthalazin-1-one
CID 745846
4-methyl-2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phthalazin-1-one
CID 167897842
2-(6-methoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-4-methylphthalazin-1-one
CID 15904512
2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
CID 22295506
2-(2-aminoethyl)-4-methylphthalazin-1-one
CID 121199498
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methylphthalazin-1-one
CID 167914139
2-amino-4-methylphthalazin-1-one;4-methyl-2H-phthalazin-1-one
CID 67216012
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-[2-(methylamino)ethyl]phthalazin-1-one
CID 19898934
4-methyl-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]phthalazin-1-one;hydrobromide
CID 90485711

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one (CID 3668352) is 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one is Cc1nn(-c2[nH]c3ccccc3[nH+]2)c(=O)c2ccccc12.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one?
The InChIKey is OAWGMLUPQJLXHH-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one?
2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one has a molecular weight of 277.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one is sourced from PubChem (CID 3668352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).