4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C8H9ClN2O — CID 23032566

IUPAC4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2c1CCCC2
InChIInChI=1S/C8H9ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H2,(H,11,12)
InChIKeyFELMGSLVMGWMRN-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.30
Rot. Bonds

About 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 23032566) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID23032566
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2c1CCCC2
InChIInChI=1S/C8H9ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H2,(H,11,12)
InChIKeyFELMGSLVMGWMRN-UHFFFAOYSA-N
XLogP1.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 23032566) is 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2c1CCCC2.
What is the InChIKey of 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is FELMGSLVMGWMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H2,(H,11,12).
What are the key properties of 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 184.63 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 23032566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).