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

C15H11N3O4 — CID 8607025

IUPAC(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2[C@]3(C#N)C(=O)NC(=O)[C@]23C#N)c1
InChIInChI=1S/C15H11N3O4/c1-21-8-3-4-10(22-2)9(5-8)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20)/t11?,14-,15+
InChIKeyBMHOXGSUPOLKJL-PHTAMDTFSA-N
MW297.27 g/mol
LogP0.48
Rot. Bonds3

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

(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 8607025) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID8607025
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2[C@]3(C#N)C(=O)NC(=O)[C@]23C#N)c1
InChIInChI=1S/C15H11N3O4/c1-21-8-3-4-10(22-2)9(5-8)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20)/t11?,14-,15+
InChIKeyBMHOXGSUPOLKJL-PHTAMDTFSA-N
XLogP0.48
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.48
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,5R,6R)-2-amino-6-(2,5-dimethoxyphenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8020939
2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386029
2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980140
(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile
CID 92526553
4-(2,5-dimethoxyphenyl)-3-propan-2-ylpiperidine-2,6-dione
CID 79310292
4-(2,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 3610231
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile
CID 75827540
2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
cis-(1S,3S)-3-(2,5-dimethoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 178197757
2-[[5-cyano-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2855119
(5R)-5-(2,5-dimethoxyphenyl)-2-imino-1,3-thiazolidin-4-one
CID 139058923

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 8607025) is (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is COc1ccc(OC)c(C2[C@]3(C#N)C(=O)NC(=O)[C@]23C#N)c1.
What is the InChIKey of (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is BMHOXGSUPOLKJL-PHTAMDTFSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-21-8-3-4-10(22-2)9(5-8)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20)/t11?,14-,15+.
What are the key properties of (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 297.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 8607025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).