(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol

C6H7BrO2 — CID 11830237

IUPAC(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(Br)=CC=C[C@@H]1O
InChIInChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
InChIKeyKLPGXZKAVBGFGF-NTSWFWBYSA-N
MW191.02 g/mol
LogP0.56
Rot. Bonds

About (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol (PubChem CID 11830237) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol
PubChem CID11830237
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(Br)=CC=C[C@@H]1O
InChIInChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
InChIKeyKLPGXZKAVBGFGF-NTSWFWBYSA-N
XLogP0.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol (CID 11830237) is (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(Br)=CC=C[C@@H]1O.
What is the InChIKey of (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol?
The InChIKey is KLPGXZKAVBGFGF-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1.
What are the key properties of (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol has a molecular weight of 191.02 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-bromocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11830237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).