(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

C9H11NO — CID 170038859

IUPAC(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(C#N)=CC[C@H]1C
InChIInChI=1S/C9H11NO/c1-7-3-4-8(6-10)5-9(7)11-2/h4-5,7H,3H2,1-2H3/t7-/m1/s1
InChIKeyOEKKHLSDAWJSSN-SSDOTTSWSA-N
MW149.19 g/mol
LogP2.01
Rot. Bonds1

About (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile

(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 170038859) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID170038859
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(C#N)=CC[C@H]1C
InChIInChI=1S/C9H11NO/c1-7-3-4-8(6-10)5-9(7)11-2/h4-5,7H,3H2,1-2H3/t7-/m1/s1
InChIKeyOEKKHLSDAWJSSN-SSDOTTSWSA-N
XLogP2.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 170038859) is (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is COC1=CC(C#N)=CC[C@H]1C.
What is the InChIKey of (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is OEKKHLSDAWJSSN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-3-4-8(6-10)5-9(7)11-2/h4-5,7H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile?
(4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methoxy-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 170038859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).