3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione

C15H11ClN2O2 — CID 625361

IUPAC3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione
SMILESCc1c(Cl)cccc1-n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H11ClN2O2/c1-9-12(16)7-4-8-13(9)18-15(20)11-6-3-2-5-10(11)14(19)17-18/h2-8H,1H3,(H,17,19)
InChIKeySYOLYGCKBUCFQT-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.64
Rot. Bonds1

About 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione

3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione (PubChem CID 625361) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione
PubChem CID625361
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione
SMILESCc1c(Cl)cccc1-n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H11ClN2O2/c1-9-12(16)7-4-8-13(9)18-15(20)11-6-3-2-5-10(11)14(19)17-18/h2-8H,1H3,(H,17,19)
InChIKeySYOLYGCKBUCFQT-UHFFFAOYSA-N
XLogP2.64
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione (CID 625361) is 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione is Cc1c(Cl)cccc1-n1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione?
The InChIKey is SYOLYGCKBUCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-9-12(16)7-4-8-13(9)18-15(20)11-6-3-2-5-10(11)14(19)17-18/h2-8H,1H3,(H,17,19).
What are the key properties of 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione?
3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione has a molecular weight of 286.72 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).