1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C11H9BrO4 — CID 117458701

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C11H9BrO4/c12-7-3-6(11(1-2-11)10(13)14)4-8-9(7)16-5-15-8/h3-4H,1-2,5H2,(H,13,14)
InChIKeyKORMWLZZLNJNPZ-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.29
Rot. Bonds2

About 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117458701) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117458701
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C11H9BrO4/c12-7-3-6(11(1-2-11)10(13)14)4-8-9(7)16-5-15-8/h3-4H,1-2,5H2,(H,13,14)
InChIKeyKORMWLZZLNJNPZ-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117430241
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
1-(3-bromo-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 83731582
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 117457005
1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481833
2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
CID 120686827
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 117458701) is 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc(Br)c3c(c2)OCO3)CC1.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is KORMWLZZLNJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-7-3-6(11(1-2-11)10(13)14)4-8-9(7)16-5-15-8/h3-4H,1-2,5H2,(H,13,14).
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 285.09 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117458701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).