(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol

C9H13BrO2 — CID 101418300

IUPAC(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol
SMILESCCCC1=C(Br)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13BrO2/c1-2-3-6-7(10)4-5-8(11)9(6)12/h4-5,8-9,11-12H,2-3H2,1H3/t8-,9+/m0/s1
InChIKeyMIVYRNBKVMLEQG-DTWKUNHWSA-N
MW233.10 g/mol
LogP1.73
Rot. Bonds2

About (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol

(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol (PubChem CID 101418300) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol
PubChem CID101418300
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol
SMILESCCCC1=C(Br)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13BrO2/c1-2-3-6-7(10)4-5-8(11)9(6)12/h4-5,8-9,11-12H,2-3H2,1H3/t8-,9+/m0/s1
InChIKeyMIVYRNBKVMLEQG-DTWKUNHWSA-N
XLogP1.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-3-butylcyclobut-3-ene-1,2-diol
CID 15001736
2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid
CID 178075829
(6R)-4-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 167136179
5-pentyl-1,2-dipropylcyclopenta-1,3-diene
CID 174262023
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrapropylcycloocta-1,3,5,7-tetraene
CID 102028748
2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol
CID 161041297
6-bromo-1,5-dimethyl-4-propylcyclohexa-2,4-dien-1-ol
CID 141264244
(2R,3S)-bicyclo[4.2.0]octa-1(6),4-diene-2,3-diol
CID 10558683
(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one
CID 101114672
4-bromo-5-butyl-2-propylphenol
CID 118092192
4-amino-6-methyl-2-propylcyclohexa-2,4-dien-1-ol
CID 163779924
1,5-dibromo-2-methyl-4-propylbenzene
CID 91476014

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol (CID 101418300) is (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol is CCCC1=C(Br)C=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is MIVYRNBKVMLEQG-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-2-3-6-7(10)4-5-8(11)9(6)12/h4-5,8-9,11-12H,2-3H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol?
(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 233.10 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 101418300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).