(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

C7H7NO2 — CID 2735184

IUPAC(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H/t6-,7+/m0/s1
InChIKeyNKIDLXZFLYJKGO-NKWVEPMBSA-N
MW137.14 g/mol
LogP-0.27
Rot. Bonds

About (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile

(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 2735184) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID2735184
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H/t6-,7+/m0/s1
InChIKeyNKIDLXZFLYJKGO-NKWVEPMBSA-N
XLogP-0.27
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.27
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-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile (CID 2735184) is (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is NKIDLXZFLYJKGO-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H7NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,6-7,9-10H/t6-,7+/m0/s1.
What are the key properties of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile?
(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 137.14 g/mol, XLogP of -0.27, 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-dihydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 2735184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).