Cyclopropanecarboxylicacid, 2-bromo-

C4H5BrO2 — CID 317448

IUPAC2-bromocyclopropane-1-carboxylic acid
SMILESC1C(C1Br)C(=O)O
InChIInChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)
InChIKeyVKKVGTCMSVLBCD-UHFFFAOYSA-N
MW164.99 g/mol
LogP0.70
Rot. Bonds1

About Cyclopropanecarboxylicacid, 2-bromo-

Cyclopropanecarboxylicacid, 2-bromo- (PubChem CID 317448) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 2-bromocyclopropane-1-carboxylic acid.

Molecular Properties

Compound NameCyclopropanecarboxylicacid, 2-bromo-
PubChem CID317448
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name2-bromocyclopropane-1-carboxylic acid
SMILESC1C(C1Br)C(=O)O
InChIInChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)
InChIKeyVKKVGTCMSVLBCD-UHFFFAOYSA-N
XLogP0.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity102

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1-methylcyclopropane-1-carboxylic acid
CID 5131156
1-Bromocyclopropane-1-carboxylic acid
CID 12867480
rac-(1R,2S)-2-bromocyclopropane-1-carboxylic acid
CID 13355309
2-Bromo-2-fluorocyclopropane-1-carboxylic acid
CID 11412754
1-(Bromomethyl)cyclopropanecarboxylic acid
CID 19937910
2,2-Dibromocyclopropanecarboxylic acid
CID 285834
(1R,2S)-2-bromocyclopropane-1-carboxylic acid
CID 23423024
rac-(1R,2R)-2-bromocyclopropane-1-carboxylic acid
CID 71360220
1,2,2-Tribromocyclopropanecarboxylic acid
CID 11131109
3-Bromo-2-methylbutyric acid
CID 21485397
Dibromocyclo-propanecarboxylic acid
CID 129751411
1-Bromo-2-fluorocyclopropane-1-carboxylic acid
CID 139621488

Frequently Asked Questions

What is the IUPAC name of Cyclopropanecarboxylicacid, 2-bromo-?
The IUPAC name of Cyclopropanecarboxylicacid, 2-bromo- (CID 317448) is 2-bromocyclopropane-1-carboxylic acid.
What is the SMILES notation for Cyclopropanecarboxylicacid, 2-bromo-?
The canonical SMILES for Cyclopropanecarboxylicacid, 2-bromo- is C1C(C1Br)C(=O)O.
What is the InChIKey of Cyclopropanecarboxylicacid, 2-bromo-?
The InChIKey is VKKVGTCMSVLBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7).
What are the key properties of Cyclopropanecarboxylicacid, 2-bromo-?
Cyclopropanecarboxylicacid, 2-bromo- has a molecular weight of 164.99 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclopropanecarboxylicacid, 2-bromo- is sourced from PubChem (CID 317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).