3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione

C14H10ClN3O2 — CID 62470415

IUPAC3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(Cc2cccnc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C14H10ClN3O2/c15-12-9(4-3-7-16-12)8-18-14(20)11-6-2-1-5-10(11)13(19)17-18/h1-7H,8H2,(H,17,19)
InChIKeyWYFSYXSNYAMJOJ-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.79
Rot. Bonds2

About 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione

3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione (PubChem CID 62470415) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
PubChem CID62470415
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(Cc2cccnc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C14H10ClN3O2/c15-12-9(4-3-7-16-12)8-18-14(20)11-6-2-1-5-10(11)13(19)17-18/h1-7H,8H2,(H,17,19)
InChIKeyWYFSYXSNYAMJOJ-UHFFFAOYSA-N
XLogP1.79
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-dichloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
CID 116519133
3-[(2-amino-5-chlorophenyl)methyl]-2H-phthalazine-1,4-dione
CID 79556144
1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
CID 62879655
3-[(2-hydrazinyl-4-pyridinyl)methyl]-2H-phthalazine-1,4-dione
CID 62471607
3-[(6-hydrazinyl-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione
CID 62245022
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 37487509
3-[2-(bromomethyl)-2-ethylbutyl]-2H-phthalazine-1,4-dione
CID 64999038
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55780563
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 36604681
3-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]pyridine-2-carbonitrile
CID 63271172
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione (CID 62470415) is 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione is O=c1[nH]n(Cc2cccnc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione?
The InChIKey is WYFSYXSNYAMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-12-9(4-3-7-16-12)8-18-14(20)11-6-2-1-5-10(11)13(19)17-18/h1-7H,8H2,(H,17,19).
What are the key properties of 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione?
3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione has a molecular weight of 287.71 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)methyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 62470415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).