(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol

C10H9BrO3 — CID 130699884

IUPAC(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=C[C@H](O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrO3/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8,12H,1,5H2/t8-/m0/s1
InChIKeyIHDZRXRRUADRCO-QMMMGPOBSA-N
MW257.08 g/mol
LogP2.40
Rot. Bonds2

About (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol (PubChem CID 130699884) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
PubChem CID130699884
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=C[C@H](O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrO3/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8,12H,1,5H2/t8-/m0/s1
InChIKeyIHDZRXRRUADRCO-QMMMGPOBSA-N
XLogP2.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol (CID 130699884) is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol is C=C[C@H](O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The InChIKey is IHDZRXRRUADRCO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9/h2-4,8,12H,1,5H2/t8-/m0/s1.
What are the key properties of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol?
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol has a molecular weight of 257.08 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 130699884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).