4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile

C13H12N2O3 — CID 113233610

IUPAC4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h2,4,6-8,11H,1,3,5H2
InChIKeyXFEZCIMGGDVICZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.95
Rot. Bonds3

About 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile

4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile (PubChem CID 113233610) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
PubChem CID113233610
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h2,4,6-8,11H,1,3,5H2
InChIKeyXFEZCIMGGDVICZ-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

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CID 66747185
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CID 102735480
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
CID 114619650
3-nitro-4-pyrrolidin-3-yloxybenzonitrile
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4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-cyclohex-2-en-1-yloxy-2-fluoro-1-nitrobenzene
CID 115618739
(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 114620201
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile
CID 7046624
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile?
The IUPAC name of 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile (CID 113233610) is 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile?
The canonical SMILES for 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile is N#Cc1ccc(OC2C=CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile?
The InChIKey is XFEZCIMGGDVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h2,4,6-8,11H,1,3,5H2.
What are the key properties of 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile?
4-cyclohex-2-en-1-yloxy-3-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 4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile is sourced from PubChem (CID 113233610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).