(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol

C12H13BrO3 — CID 103091014

IUPAC(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
SMILESC/C(=C\c1cc(Br)c2c(c1)OCO2)C(C)O
InChIInChI=1S/C12H13BrO3/c1-7(8(2)14)3-9-4-10(13)12-11(5-9)15-6-16-12/h3-5,8,14H,6H2,1-2H3/b7-3+
InChIKeyRPRJZRAHXFIUGP-XVNBXDOJSA-N
MW285.14 g/mol
LogP2.96
Rot. Bonds2

About (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol (PubChem CID 103091014) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
PubChem CID103091014
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
SMILESC/C(=C\c1cc(Br)c2c(c1)OCO2)C(C)O
InChIInChI=1S/C12H13BrO3/c1-7(8(2)14)3-9-4-10(13)12-11(5-9)15-6-16-12/h3-5,8,14H,6H2,1-2H3/b7-3+
InChIKeyRPRJZRAHXFIUGP-XVNBXDOJSA-N
XLogP2.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343973
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034061
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol (CID 103091014) is (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol is C/C(=C\c1cc(Br)c2c(c1)OCO2)C(C)O.
What is the InChIKey of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol?
The InChIKey is RPRJZRAHXFIUGP-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(8(2)14)3-9-4-10(13)12-11(5-9)15-6-16-12/h3-5,8,14H,6H2,1-2H3/b7-3+.
What are the key properties of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol?
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol has a molecular weight of 285.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol is sourced from PubChem (CID 103091014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).