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

C11H11BrO3 — CID 103971341

IUPAC(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)2-3-8-4-9(12)11-10(5-8)14-6-15-11/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeyNBTVZCMHQWSBCW-NSCUHMNNSA-N
MW271.11 g/mol
LogP2.57
Rot. Bonds2

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

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol (PubChem CID 103971341) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
PubChem CID103971341
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)2-3-8-4-9(12)11-10(5-8)14-6-15-11/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeyNBTVZCMHQWSBCW-NSCUHMNNSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034061
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
CID 130539083
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
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
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
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol (CID 103971341) is (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol is CC(O)/C=C/c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol?
The InChIKey is NBTVZCMHQWSBCW-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(13)2-3-8-4-9(12)11-10(5-8)14-6-15-11/h2-5,7,13H,6H2,1H3/b3-2+.
What are the key properties of (E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol?
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol has a molecular weight of 271.11 g/mol, XLogP of 2.57, 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)but-3-en-2-ol is sourced from PubChem (CID 103971341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).