1-oxo-2H-phthalazine-6-carbonitrile

C9H5N3O — CID 162469789

IUPAC1-oxo-2H-phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)5-11-12-9(8)13/h1-3,5H,(H,12,13)
InChIKeySBUGODSGFKPWAG-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.79
Rot. Bonds

About 1-oxo-2H-phthalazine-6-carbonitrile

1-oxo-2H-phthalazine-6-carbonitrile (PubChem CID 162469789) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-oxo-2H-phthalazine-6-carbonitrile.

Molecular Properties

Compound Name1-oxo-2H-phthalazine-6-carbonitrile
PubChem CID162469789
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name1-oxo-2H-phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)5-11-12-9(8)13/h1-3,5H,(H,12,13)
InChIKeySBUGODSGFKPWAG-UHFFFAOYSA-N
XLogP0.79
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile
CID 90046323
5-fluoro-2-(1-oxo-2H-phthalazin-6-yl)benzonitrile
CID 166388499
6-ethenyl-2H-phthalazin-1-one
CID 86675174
6-(sulfanylamino)-2H-phthalazin-1-one
CID 134266768
7-methyl-1H-indazole-5-carbonitrile
CID 97301699
2H-pyrido[3,4-d]pyridazin-1-one
CID 10909714
6-(4-aminobut-1-enyl)-2H-phthalazin-1-one
CID 170487643
2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide
CID 67416417
7-bromo-1H-indazole-5-carbonitrile
CID 131500688
3-oxo-1,2-benzothiazole-6-carbonitrile
CID 23128614
2H-phthalazin-1-one;sulfuric acid
CID 158817716
7-chloro-1H-indazole-5-carbonitrile
CID 66920531

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2H-phthalazine-6-carbonitrile?
The IUPAC name of 1-oxo-2H-phthalazine-6-carbonitrile (CID 162469789) is 1-oxo-2H-phthalazine-6-carbonitrile.
What is the SMILES notation for 1-oxo-2H-phthalazine-6-carbonitrile?
The canonical SMILES for 1-oxo-2H-phthalazine-6-carbonitrile is N#Cc1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 1-oxo-2H-phthalazine-6-carbonitrile?
The InChIKey is SBUGODSGFKPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)5-11-12-9(8)13/h1-3,5H,(H,12,13).
What are the key properties of 1-oxo-2H-phthalazine-6-carbonitrile?
1-oxo-2H-phthalazine-6-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2H-phthalazine-6-carbonitrile is sourced from PubChem (CID 162469789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).