(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile

C8H9NO2 — CID 102381652

IUPAC(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9NO2/c1-5-2-3-6(4-9)8(11)7(5)10/h2-3,7-8,10-11H,1H3/t7-,8+/m0/s1
InChIKeyKVFMMROPBVJYDM-JGVFFNPUSA-N
MW151.16 g/mol
LogP0.12
Rot. Bonds

About (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile

(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 102381652) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID102381652
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC=C(C#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9NO2/c1-5-2-3-6(4-9)8(11)7(5)10/h2-3,7-8,10-11H,1H3/t7-,8+/m0/s1
InChIKeyKVFMMROPBVJYDM-JGVFFNPUSA-N
XLogP0.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile (CID 102381652) is (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile is CC1=CC=C(C#N)[C@@H](O)[C@H]1O.
What is the InChIKey of (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is KVFMMROPBVJYDM-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5-2-3-6(4-9)8(11)7(5)10/h2-3,7-8,10-11H,1H3/t7-,8+/m0/s1.
What are the key properties of (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile?
(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 151.16 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 102381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).