(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile

C8H8ClNO — CID 154217045

IUPAC(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1(Cl)C=CC=CC1
InChIInChI=1S/C8H8ClNO/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,7,11H,5H2/t7-,8?/m1/s1
InChIKeyVJPHSCZMMDCYFA-GVHYBUMESA-N
MW169.61 g/mol
LogP1.36
Rot. Bonds1

About (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile

(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile (PubChem CID 154217045) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile
PubChem CID154217045
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1(Cl)C=CC=CC1
InChIInChI=1S/C8H8ClNO/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,7,11H,5H2/t7-,8?/m1/s1
InChIKeyVJPHSCZMMDCYFA-GVHYBUMESA-N
XLogP1.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
CID 160883545
1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
CID 146635551
2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 160786037
1-chlorocyclohexa-2,4-diene-1-thiol
CID 155669989
5-chloro-5-(1-chlorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
CID 163604967
1-(1-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-ol
CID 67785895
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
(NE)-N-[(1-chlorocyclohexa-2,4-dien-1-yl)methylidene]hydroxylamine
CID 19876896
2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile
CID 12728543
1-propylcyclohexa-2,4-diene-1-carbonitrile
CID 23499843
5-bromo-5-iodocyclohexa-1,3-diene;hydrate
CID 172757994
5-chloro-5-prop-1-enylcyclohexa-1,3-diene
CID 150718617

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile?
The IUPAC name of (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile (CID 154217045) is (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile.
What is the SMILES notation for (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile?
The canonical SMILES for (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile is N#C[C@@H](O)C1(Cl)C=CC=CC1.
What is the InChIKey of (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile?
The InChIKey is VJPHSCZMMDCYFA-GVHYBUMESA-N. The full InChI is InChI=1S/C8H8ClNO/c9-8(7(11)6-10)4-2-1-3-5-8/h1-4,7,11H,5H2/t7-,8?/m1/s1.
What are the key properties of (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile?
(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile has a molecular weight of 169.61 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile is sourced from PubChem (CID 154217045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).