1,2,2-tribromocyclopropane-1-carboxylic acid

C4H3Br3O2 — CID 11131109

IUPAC1,2,2-tribromocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1(Br)Br
InChIInChI=1S/C4H3Br3O2/c5-3(2(8)9)1-4(3,6)7/h1H2,(H,8,9)
InChIKeyWJVPZBYJPXNWCD-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.09
Rot. Bonds1

About 1,2,2-tribromocyclopropane-1-carboxylic acid

1,2,2-tribromocyclopropane-1-carboxylic acid (PubChem CID 11131109) has the molecular formula C4H3Br3O2 and a molecular weight of 322.78 g/mol. Its IUPAC name is 1,2,2-tribromocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1,2,2-tribromocyclopropane-1-carboxylic acid
PubChem CID11131109
Molecular FormulaC4H3Br3O2
Molecular Weight322.78 g/mol
Exact Mass319.77
IUPAC Name1,2,2-tribromocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1(Br)Br
InChIInChI=1S/C4H3Br3O2/c5-3(2(8)9)1-4(3,6)7/h1H2,(H,8,9)
InChIKeyWJVPZBYJPXNWCD-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-tribromocyclopropane-1-carboxylic acid?
The IUPAC name of 1,2,2-tribromocyclopropane-1-carboxylic acid (CID 11131109) is 1,2,2-tribromocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1,2,2-tribromocyclopropane-1-carboxylic acid?
The canonical SMILES for 1,2,2-tribromocyclopropane-1-carboxylic acid is O=C(O)C1(Br)CC1(Br)Br.
What is the InChIKey of 1,2,2-tribromocyclopropane-1-carboxylic acid?
The InChIKey is WJVPZBYJPXNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br3O2/c5-3(2(8)9)1-4(3,6)7/h1H2,(H,8,9).
What are the key properties of 1,2,2-tribromocyclopropane-1-carboxylic acid?
1,2,2-tribromocyclopropane-1-carboxylic acid has a molecular weight of 322.78 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tribromocyclopropane-1-carboxylic acid is sourced from PubChem (CID 11131109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).