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

C14H10ClN3O — CID 79256195

IUPAC2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1cc(Cl)ccn1
InChIInChI=1S/C14H10ClN3O/c15-11-5-6-16-12(7-11)9-18-14(19)13-4-2-1-3-10(13)8-17-18/h1-8H,9H2
InChIKeyFEMRXQRGWGPLBN-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.49
Rot. Bonds2

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

2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one (PubChem CID 79256195) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one
PubChem CID79256195
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1cc(Cl)ccn1
InChIInChI=1S/C14H10ClN3O/c15-11-5-6-16-12(7-11)9-18-14(19)13-4-2-1-3-10(13)8-17-18/h1-8H,9H2
InChIKeyFEMRXQRGWGPLBN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one (CID 79256195) is 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1cc(Cl)ccn1.
What is the InChIKey of 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one?
The InChIKey is FEMRXQRGWGPLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-11-5-6-16-12(7-11)9-18-14(19)13-4-2-1-3-10(13)8-17-18/h1-8H,9H2.
What are the key properties of 2-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one?
2-[(4-chloro-2-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-[(4-chloro-2-pyridinyl)methyl]phthalazin-1-one is sourced from PubChem (CID 79256195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).