4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one

C9H11ClN2O — CID 118917348

IUPAC4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1nc(Cl)c2c(c1=O)CCCC2
InChIInChI=1S/C9H11ClN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H2,1H3
InChIKeyTXCXDBLAHPWFMP-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.31
Rot. Bonds

About 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one

4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 118917348) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID118917348
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1nc(Cl)c2c(c1=O)CCCC2
InChIInChI=1S/C9H11ClN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H2,1H3
InChIKeyTXCXDBLAHPWFMP-UHFFFAOYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one (CID 118917348) is 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one is Cn1nc(Cl)c2c(c1=O)CCCC2.
What is the InChIKey of 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is TXCXDBLAHPWFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-12-9(13)7-5-3-2-4-6(7)8(10)11-12/h2-5H2,1H3.
What are the key properties of 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one?
4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 198.65 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 118917348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).