4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile

C16H13N3O2 — CID 107796089

IUPAC4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1C#N
InChIInChI=1S/C16H13N3O2/c17-9-11-3-4-13(7-12(11)10-18)19-14(20)8-16(15(19)21)5-1-2-6-16/h3-4,7H,1-2,5-6,8H2
InChIKeyUJUUHODBZBUGSW-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.25
Rot. Bonds1

About 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile

4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile (PubChem CID 107796089) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile
PubChem CID107796089
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1C#N
InChIInChI=1S/C16H13N3O2/c17-9-11-3-4-13(7-12(11)10-18)19-14(20)8-16(15(19)21)5-1-2-6-16/h3-4,7H,1-2,5-6,8H2
InChIKeyUJUUHODBZBUGSW-UHFFFAOYSA-N
XLogP2.25
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 43385996
4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 60703133
2-(3-aminophenyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 43381801
2-(3-hydroxy-4-methylphenyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 64793674
2-(4-bromo-3-chlorophenyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 107612856
2-(3-bromophenyl)-2-azaspiro[4.5]decane-1,3-dione
CID 43385974
2-(3-ethynylphenyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 60977285
2-chloro-5-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzoic acid
CID 60860870
3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)benzaldehyde
CID 106913703
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
2-[3-[1-(methylamino)ethyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 43653750
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
CID 107796103

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile (CID 107796089) is 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1C#N.
What is the InChIKey of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile?
The InChIKey is UJUUHODBZBUGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-9-11-3-4-13(7-12(11)10-18)19-14(20)8-16(15(19)21)5-1-2-6-16/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile?
4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107796089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).