2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile

C8H9NO2 — CID 121226905

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

About 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile

2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 121226905) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID121226905
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile
SMILESN#CC[C@@]1(O)C=CC=C[C@@H]1O
InChIInChI=1S/C8H9NO2/c9-6-5-8(11)4-2-1-3-7(8)10/h1-4,7,10-11H,5H2/t7-,8-/m0/s1
InChIKeyKULDNZAVKBWAEM-YUMQZZPRSA-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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Related Compounds

2-Allylcatechol
CID 69987121
1,2-Dihydroxy-3-fluorobenzonitrile
CID 21840715
(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 2735184
(5S,6R)-5,6-dihydroxy-4-methylcyclohexa-1,3-diene-1-carbonitrile
CID 102381652
2,3-Dihydroxycyclohexa-1,5-diene-1,4-dicarbonitrile
CID 18359102
5,6-Dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 19907733
2-Hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile
CID 20062212
1,6-Dihydroxycyclohexa-2,4-diene-1-carbonitrile
CID 23435291
1-Ethylcyclohexa-3,5-diene-1,2-diol
CID 68474086
4-Ethylidene-2,2,3-trihydroxyhept-5-enenitrile
CID 90728193
2,2,3-Trihydroxy-4-prop-1-enylhept-4-enenitrile
CID 91278387
2-Cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile
CID 135247872

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile (CID 121226905) is 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile is N#CC[C@@]1(O)C=CC=C[C@@H]1O.
What is the InChIKey of 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is KULDNZAVKBWAEM-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H9NO2/c9-6-5-8(11)4-2-1-3-7(8)10/h1-4,7,10-11H,5H2/t7-,8-/m0/s1.
What are the key properties of 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile?
2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-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-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 121226905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).