(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile

C17H18N2O — CID 7285419

IUPAC(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile
SMILESCO[C@@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C17H18N2O/c1-13-9-10-15(20-3)17(11-18,12-19)16(13,2)14-7-5-4-6-8-14/h4-10,13,15H,1-3H3/t13-,15+,16+/m0/s1
InChIKeyHSQRNZAXHVEEGQ-NUEKZKHPSA-N
MW266.34 g/mol
LogP3.20
Rot. Bonds2

About (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile

(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile (PubChem CID 7285419) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile
PubChem CID7285419
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile
SMILESCO[C@@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C17H18N2O/c1-13-9-10-15(20-3)17(11-18,12-19)16(13,2)14-7-5-4-6-8-14/h4-10,13,15H,1-3H3/t13-,15+,16+/m0/s1
InChIKeyHSQRNZAXHVEEGQ-NUEKZKHPSA-N
XLogP3.20
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6-hexamethyl-5-phenylcyclohexane-1,2,3,4-tetracarbonitrile
CID 141078485
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
(2,2-dibromo-1,3-dimethylcyclopropyl)benzene
CID 14471431
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
CID 101146712
CID 101146712
2-methyl-1-phenylcyclobutane-1-carbonitrile
CID 23294917
(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
CID 71409766
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile
CID 10262295

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The IUPAC name of (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile (CID 7285419) is (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile.
What is the SMILES notation for (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The canonical SMILES for (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile is CO[C@@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N.
What is the InChIKey of (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The InChIKey is HSQRNZAXHVEEGQ-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-9-10-15(20-3)17(11-18,12-19)16(13,2)14-7-5-4-6-8-14/h4-10,13,15H,1-3H3/t13-,15+,16+/m0/s1.
What are the key properties of (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile?
(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile is sourced from PubChem (CID 7285419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).