(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile

C14H14N2O — CID 11746325

IUPAC(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile
SMILESN#CC1(C#N)[C@H]2C(=O)CC[C@]21C1=CCCCC1
InChIInChI=1S/C14H14N2O/c15-8-13(9-16)12-11(17)6-7-14(12,13)10-4-2-1-3-5-10/h4,12H,1-3,5-7H2/t12-,14+/m1/s1
InChIKeyULHLTPOZZUIZMX-OCCSQVGLSA-N
MW226.28 g/mol
LogP2.50
Rot. Bonds1

About (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile

(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile (PubChem CID 11746325) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile
PubChem CID11746325
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile
SMILESN#CC1(C#N)[C@H]2C(=O)CC[C@]21C1=CCCCC1
InChIInChI=1S/C14H14N2O/c15-8-13(9-16)12-11(17)6-7-14(12,13)10-4-2-1-3-5-10/h4,12H,1-3,5-7H2/t12-,14+/m1/s1
InChIKeyULHLTPOZZUIZMX-OCCSQVGLSA-N
XLogP2.50
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile with MolForge

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Related Compounds

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CID 106651235
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CID 116659301
3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile
CID 85348686
1-(cyclohexen-1-yl)-4,4-dimethylcyclohexan-1-ol
CID 106651138
1-(cyclohexen-1-yl)cyclohexan-1-amine
CID 56996461
CID 24892869
CID 24892869
calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 23618796
3-amino-1-(cyclohexen-1-yl)cyclohexan-1-ol
CID 106651372
11,11-dimethylbicyclo[5.3.1]undec-6-en-2-one
CID 24975296
3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
CID 116659378
4-(cyclohexen-1-yl)-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 134192898

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile?
The IUPAC name of (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile (CID 11746325) is (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile.
What is the SMILES notation for (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile?
The canonical SMILES for (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile is N#CC1(C#N)[C@H]2C(=O)CC[C@]21C1=CCCCC1.
What is the InChIKey of (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile?
The InChIKey is ULHLTPOZZUIZMX-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H14N2O/c15-8-13(9-16)12-11(17)6-7-14(12,13)10-4-2-1-3-5-10/h4,12H,1-3,5-7H2/t12-,14+/m1/s1.
What are the key properties of (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile?
(1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6,6-dicarbonitrile is sourced from PubChem (CID 11746325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).