(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile

C7H9NO2 — CID 102276937

IUPAC(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile
SMILESN#CC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h2,6-7,9-10H,1,3H2/t6-,7+/m0/s1
InChIKeyPHAOICKFUWHCDD-NKWVEPMBSA-N
MW139.15 g/mol
LogP-0.05
Rot. Bonds

About (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile

(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile (PubChem CID 102276937) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile
PubChem CID102276937
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile
SMILESN#CC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h2,6-7,9-10H,1,3H2/t6-,7+/m0/s1
InChIKeyPHAOICKFUWHCDD-NKWVEPMBSA-N
XLogP-0.05
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chlorocyclohex-3-ene-1,2-diol
CID 67478203
(1S,2S)-3-chlorocyclohex-3-ene-1,2-diol
CID 67478154
(2-cyanocyclohex-2-en-1-yl) acetate
CID 11378690
cyclohexa-2,6-diene-1,2-dicarbonitrile
CID 154029388
5-(hydroxymethyl)cyclohexene-1-carbonitrile
CID 123956742
ethyl 2-cyanocyclohex-2-ene-1-carboxylate
CID 15051955
(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 102381645
cyclobut-2-ene-1,2-dicarbonitrile
CID 23108350
(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile
CID 102244064
1,2,3,5,6,7-hexahydronaphthalene-1,5-diol
CID 130126715
cyclohepta-2,7-diene-1,2-dicarbonitrile
CID 135275572
5-methylcyclooct-5-ene-1,2-diol
CID 68741308

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile?
The IUPAC name of (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile (CID 102276937) is (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile.
What is the SMILES notation for (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile?
The canonical SMILES for (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile is N#CC1=CCC[C@H](O)[C@@H]1O.
What is the InChIKey of (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile?
The InChIKey is PHAOICKFUWHCDD-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h2,6-7,9-10H,1,3H2/t6-,7+/m0/s1.
What are the key properties of (5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile?
(5S,6R)-5,6-dihydroxycyclohexene-1-carbonitrile has a molecular weight of 139.15 g/mol, XLogP of -0.05, 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-dihydroxycyclohexene-1-carbonitrile is sourced from PubChem (CID 102276937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).