4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one

C17H16ClN3O3 — CID 24948340

IUPAC4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one
SMILESCOc1ccc(OC)c(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1
InChIInChI=1S/C17H16ClN3O3/c1-23-12-4-6-15(24-2)10(7-12)9-19-11-3-5-13-14(8-11)16(18)20-21-17(13)22/h3-8,19H,9H2,1-2H3,(H,21,22)
InChIKeyFBUQAMXYEYEVSM-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one

4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one (PubChem CID 24948340) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one
PubChem CID24948340
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one
SMILESCOc1ccc(OC)c(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1
InChIInChI=1S/C17H16ClN3O3/c1-23-12-4-6-15(24-2)10(7-12)9-19-11-3-5-13-14(8-11)16(18)20-21-17(13)22/h3-8,19H,9H2,1-2H3,(H,21,22)
InChIKeyFBUQAMXYEYEVSM-UHFFFAOYSA-N
XLogP3.21
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one (CID 24948340) is 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one is COc1ccc(OC)c(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1.
What is the InChIKey of 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one?
The InChIKey is FBUQAMXYEYEVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-23-12-4-6-15(24-2)10(7-12)9-19-11-3-5-13-14(8-11)16(18)20-21-17(13)22/h3-8,19H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one?
4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one has a molecular weight of 345.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,5-dimethoxyphenyl)methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 24948340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).