(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

C14H7N3O4 — CID 7357206

IUPAC(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C14H7N3O4/c15-4-13-10(14(13,5-16)12(19)17-11(13)18)7-1-2-8-9(3-7)21-6-20-8/h1-3,10H,6H2,(H,17,18,19)/t10?,13-,14+
InChIKeyJBXMSNZVHARBGV-FTNCPSPGSA-N
MW281.23 g/mol
LogP0.19
Rot. Bonds1

About (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 7357206) has the molecular formula C14H7N3O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID7357206
Molecular FormulaC14H7N3O4
Molecular Weight281.23 g/mol
Exact Mass281.04
IUPAC Name(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C14H7N3O4/c15-4-13-10(14(13,5-16)12(19)17-11(13)18)7-1-2-8-9(3-7)21-6-20-8/h1-3,10H,6H2,(H,17,18,19)/t10?,13-,14+
InChIKeyJBXMSNZVHARBGV-FTNCPSPGSA-N
XLogP0.19
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6S)-2-amino-6-(1,3-benzodioxol-5-yl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98071794
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
CID 123166784
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 12680238
2-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydroimidazol-5-one
CID 82996970
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565648

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 7357206) is (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is JBXMSNZVHARBGV-FTNCPSPGSA-N. The full InChI is InChI=1S/C14H7N3O4/c15-4-13-10(14(13,5-16)12(19)17-11(13)18)7-1-2-8-9(3-7)21-6-20-8/h1-3,10H,6H2,(H,17,18,19)/t10?,13-,14+.
What are the key properties of (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 281.23 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 7357206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).