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

C13H6ClN3O2 — CID 6993512

IUPAC(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc(Cl)cc1
InChIInChI=1S/C13H6ClN3O2/c14-8-3-1-7(2-4-8)9-12(5-15)10(18)17-11(19)13(9,12)6-16/h1-4,9H,(H,17,18,19)/t9?,12-,13+
InChIKeyDATHMMINOJWYSL-MVCUKOFQSA-N
MW271.66 g/mol
LogP1.11
Rot. Bonds1

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

(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 6993512) has the molecular formula C13H6ClN3O2 and a molecular weight of 271.66 g/mol. Its IUPAC name is (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID6993512
Molecular FormulaC13H6ClN3O2
Molecular Weight271.66 g/mol
Exact Mass271.01
IUPAC Name(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc(Cl)cc1
InChIInChI=1S/C13H6ClN3O2/c14-8-3-1-7(2-4-8)9-12(5-15)10(18)17-11(19)13(9,12)6-16/h1-4,9H,(H,17,18,19)/t9?,12-,13+
InChIKeyDATHMMINOJWYSL-MVCUKOFQSA-N
XLogP1.11
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206
1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
CID 122222807
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374957
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
1,4-dichlorobenzene;formonitrile
CID 174444870
2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 4050078
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 58246301
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 6993512) is (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc(Cl)cc1.
What is the InChIKey of (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is DATHMMINOJWYSL-MVCUKOFQSA-N. The full InChI is InChI=1S/C13H6ClN3O2/c14-8-3-1-7(2-4-8)9-12(5-15)10(18)17-11(19)13(9,12)6-16/h1-4,9H,(H,17,18,19)/t9?,12-,13+.
What are the key properties of (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 271.66 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 6993512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).