2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile

C8H9NO2 — CID 10796922

IUPAC2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile
SMILESN#CCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,7-8,10-11H,4H2/t7-,8+/m0/s1
InChIKeyXKWZQCZUPRLELZ-JGVFFNPUSA-N
MW151.16 g/mol
LogP0.12
Rot. Bonds1

About 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile

2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile (PubChem CID 10796922) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile
PubChem CID10796922
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile
SMILESN#CCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,7-8,10-11H,4H2/t7-,8+/m0/s1
InChIKeyXKWZQCZUPRLELZ-JGVFFNPUSA-N
XLogP0.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile?
The IUPAC name of 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile (CID 10796922) is 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile is N#CCC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile?
The InChIKey is XKWZQCZUPRLELZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H9NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,7-8,10-11H,4H2/t7-,8+/m0/s1.
What are the key properties of 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile?
2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile has a molecular weight of 151.16 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acetonitrile is sourced from PubChem (CID 10796922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).