(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile

C14H14N2O2 — CID 102148177

IUPAC(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile
SMILESCc1ccc([C@H]2CC=CC[C@]2(C#N)[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2/c1-11-5-7-12(8-6-11)13-4-2-3-9-14(13,10-15)16(17)18/h2-3,5-8,13H,4,9H2,1H3/t13-,14-/m1/s1
InChIKeyIRLKSTHIUVHQQS-ZIAGYGMSSA-N
MW242.28 g/mol
LogP2.97
Rot. Bonds2

About (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile

(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile (PubChem CID 102148177) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile
PubChem CID102148177
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile
SMILESCc1ccc([C@H]2CC=CC[C@]2(C#N)[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2/c1-11-5-7-12(8-6-11)13-4-2-3-9-14(13,10-15)16(17)18/h2-3,5-8,13H,4,9H2,1H3/t13-,14-/m1/s1
InChIKeyIRLKSTHIUVHQQS-ZIAGYGMSSA-N
XLogP2.97
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
CID 11359773
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
4,5-dimethyl-4-nitrocyclohexene
CID 163844382
1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
CID 13139021
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
CID 10877791
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
3-(4-methylphenyl)-2,3-dihydrothiophene 1,1-dioxide
CID 15269792
(1R)-1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 149169340

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile (CID 102148177) is (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile is Cc1ccc([C@H]2CC=CC[C@]2(C#N)[N+](=O)[O-])cc1.
What is the InChIKey of (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile?
The InChIKey is IRLKSTHIUVHQQS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-5-7-12(8-6-11)13-4-2-3-9-14(13,10-15)16(17)18/h2-3,5-8,13H,4,9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile?
(1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(4-methylphenyl)-1-nitrocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 102148177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).