1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid

C8H11BrO2 — CID 129285763

IUPAC1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid
SMILESC=C(CBr)CC1(C(=O)O)CC1
InChIInChI=1S/C8H11BrO2/c1-6(5-9)4-8(2-3-8)7(10)11/h1-5H2,(H,10,11)
InChIKeyKBXFCYOADODREK-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid

1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid (PubChem CID 129285763) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid
PubChem CID129285763
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid
SMILESC=C(CBr)CC1(C(=O)O)CC1
InChIInChI=1S/C8H11BrO2/c1-6(5-9)4-8(2-3-8)7(10)11/h1-5H2,(H,10,11)
InChIKeyKBXFCYOADODREK-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79429129
1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 176916515
1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516
1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxylic acid
CID 147822752
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 86690087
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
CID 89009885
CID 89009885
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid
CID 146338302
1-[2-oxo-2-(prop-2-enylamino)ethyl]cyclohexane-1-carboxylic acid
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1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid (CID 129285763) is 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid is C=C(CBr)CC1(C(=O)O)CC1.
What is the InChIKey of 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is KBXFCYOADODREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-6(5-9)4-8(2-3-8)7(10)11/h1-5H2,(H,10,11).
What are the key properties of 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid?
1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 219.08 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129285763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).