(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol

C7H9ClO2 — CID 126961013

IUPAC(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC(Cl)=C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1
InChIKeyNNJPFUSOJVYIKX-RQJHMYQMSA-N
MW160.60 g/mol
LogP0.79
Rot. Bonds

About (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol

(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol (PubChem CID 126961013) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol
PubChem CID126961013
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC(Cl)=C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1
InChIKeyNNJPFUSOJVYIKX-RQJHMYQMSA-N
XLogP0.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol (CID 126961013) is (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol is CC1=CC(Cl)=C[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is NNJPFUSOJVYIKX-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol?
(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 160.60 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 126961013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).