2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one

C14H10ClN3O — CID 55075786

IUPAC2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccnc(Cl)c1
InChIInChI=1S/C14H10ClN3O/c15-13-7-10(5-6-16-13)9-18-14(19)12-4-2-1-3-11(12)8-17-18/h1-8H,9H2
InChIKeyKJDYLJGCLQGVFO-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.49
Rot. Bonds2

About 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one

2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one (PubChem CID 55075786) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one
PubChem CID55075786
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccnc(Cl)c1
InChIInChI=1S/C14H10ClN3O/c15-13-7-10(5-6-16-13)9-18-14(19)12-4-2-1-3-11(12)8-17-18/h1-8H,9H2
InChIKeyKJDYLJGCLQGVFO-UHFFFAOYSA-N
XLogP2.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-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 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one (CID 55075786) is 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1ccnc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one?
The InChIKey is KJDYLJGCLQGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-13-7-10(5-6-16-13)9-18-14(19)12-4-2-1-3-11(12)8-17-18/h1-8H,9H2.
What are the key properties of 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one?
2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one has a molecular weight of 271.71 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one is sourced from PubChem (CID 55075786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).