2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile

C13H12N2O3 — CID 66747185

IUPAC2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
SMILESN#Cc1c(OC2C=CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c14-9-11-12(15(16)17)7-4-8-13(11)18-10-5-2-1-3-6-10/h2,4-5,7-8,10H,1,3,6H2
InChIKeyCUVGDXORXTVGSP-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.95
Rot. Bonds3

About 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile

2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile (PubChem CID 66747185) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
PubChem CID66747185
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
SMILESN#Cc1c(OC2C=CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c14-9-11-12(15(16)17)7-4-8-13(11)18-10-5-2-1-3-6-10/h2,4-5,7-8,10H,1,3,6H2
InChIKeyCUVGDXORXTVGSP-UHFFFAOYSA-N
XLogP2.95
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
4-cyclohex-2-en-1-yloxy-2-fluoro-1-nitrobenzene
CID 115618739
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
CID 114619650
(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 114620201
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-nitro-6-sulfanylbenzonitrile
CID 150896521

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile?
The IUPAC name of 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile (CID 66747185) is 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile?
The canonical SMILES for 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile is N#Cc1c(OC2C=CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile?
The InChIKey is CUVGDXORXTVGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-9-11-12(15(16)17)7-4-8-13(11)18-10-5-2-1-3-6-10/h2,4-5,7-8,10H,1,3,6H2.
What are the key properties of 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile?
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile has a molecular weight of 244.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile is sourced from PubChem (CID 66747185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).