N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide

C16H16ClN3O2 — CID 59825247

IUPACN-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-9(21)18-14-8-10(6-7-13(14)17)15-11-4-2-3-5-12(11)16(22)20-19-15/h6-8H,2-5H2,1H3,(H,18,21)(H,20,22)
InChIKeyBDOBMXJITOGFAA-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.93
Rot. Bonds2

About N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide

N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide (PubChem CID 59825247) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
PubChem CID59825247
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC NameN-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-9(21)18-14-8-10(6-7-13(14)17)15-11-4-2-3-5-12(11)16(22)20-19-15/h6-8H,2-5H2,1H3,(H,18,21)(H,20,22)
InChIKeyBDOBMXJITOGFAA-UHFFFAOYSA-N
XLogP2.93
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 3085913
4-[4-(4-fluorophenyl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 20570015
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
4-hydroxy-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]butanamide
CID 10193372
4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
CID 87217845
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763944
2-(cyclobutylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10236998
N-[3-[3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]phenyl]acetamide
CID 69090702
methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
CID 87217859
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
CID 87217834

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The IUPAC name of N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide (CID 59825247) is N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide is CC(=O)Nc1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The InChIKey is BDOBMXJITOGFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-9(21)18-14-8-10(6-7-13(14)17)15-11-4-2-3-5-12(11)16(22)20-19-15/h6-8H,2-5H2,1H3,(H,18,21)(H,20,22).
What are the key properties of N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide has a molecular weight of 317.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 59825247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).