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

C14H9N3O3 — CID 8607007

IUPAC(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccccc1C1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C14H9N3O3/c1-20-9-5-3-2-4-8(9)10-13(6-15)11(18)17-12(19)14(10,13)7-16/h2-5,10H,1H3,(H,17,18,19)/t10?,13-,14+
InChIKeyYSIKKUHDVPIYDR-FTNCPSPGSA-N
MW267.24 g/mol
LogP0.47
Rot. Bonds2

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

(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 8607007) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID8607007
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccccc1C1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C14H9N3O3/c1-20-9-5-3-2-4-8(9)10-13(6-15)11(18)17-12(19)14(10,13)7-16/h2-5,10H,1H3,(H,17,18,19)/t10?,13-,14+
InChIKeyYSIKKUHDVPIYDR-FTNCPSPGSA-N
XLogP0.47
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 5304675
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352702
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
2-amino-4-(2-methoxyphenyl)-6-sulfanyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 3745030
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
(4R)-4-(2-methoxyphenyl)oxolan-2-one
CID 125041277
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile
CID 56949788

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 8607007) is (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is COc1ccccc1C1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N.
What is the InChIKey of (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is YSIKKUHDVPIYDR-FTNCPSPGSA-N. The full InChI is InChI=1S/C14H9N3O3/c1-20-9-5-3-2-4-8(9)10-13(6-15)11(18)17-12(19)14(10,13)7-16/h2-5,10H,1H3,(H,17,18,19)/t10?,13-,14+.
What are the key properties of (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 267.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 8607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).