2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one

C14H9Cl2N3O — CID 106994017

IUPAC2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H9Cl2N3O/c15-12-6-5-10(13(16)18-12)8-19-14(20)11-4-2-1-3-9(11)7-17-19/h1-7H,8H2
InChIKeyQVSGQBPSNKSBCF-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.15
Rot. Bonds2

About 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one

2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one (PubChem CID 106994017) has the molecular formula C14H9Cl2N3O and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
PubChem CID106994017
Molecular FormulaC14H9Cl2N3O
Molecular Weight306.15 g/mol
Exact Mass305.01
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H9Cl2N3O/c15-12-6-5-10(13(16)18-12)8-19-14(20)11-4-2-1-3-9(11)7-17-19/h1-7H,8H2
InChIKeyQVSGQBPSNKSBCF-UHFFFAOYSA-N
XLogP3.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one (CID 106994017) is 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one?
The InChIKey is QVSGQBPSNKSBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O/c15-12-6-5-10(13(16)18-12)8-19-14(20)11-4-2-1-3-9(11)7-17-19/h1-7H,8H2.
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one?
2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one has a molecular weight of 306.15 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)methyl]phthalazin-1-one is sourced from PubChem (CID 106994017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).