5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid

C13H13BrO2 — CID 65008275

IUPAC5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid
SMILESO=C(O)C1(c2ccc(Br)cc2)CC2(CC2)C1
InChIInChI=1S/C13H13BrO2/c14-10-3-1-9(2-4-10)13(11(15)16)7-12(8-13)5-6-12/h1-4H,5-8H2,(H,15,16)
InChIKeyDAWGZPJYBZNOIK-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.35
Rot. Bonds2

About 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid

5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid (PubChem CID 65008275) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid
PubChem CID65008275
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid
SMILESO=C(O)C1(c2ccc(Br)cc2)CC2(CC2)C1
InChIInChI=1S/C13H13BrO2/c14-10-3-1-9(2-4-10)13(11(15)16)7-12(8-13)5-6-12/h1-4H,5-8H2,(H,15,16)
InChIKeyDAWGZPJYBZNOIK-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylic acid
CID 58216595
1-acetyl-4-(4-bromophenyl)piperidine-4-carboxylic acid
CID 70818696
1-(4-bromophenyl)cyclopropane-1-carbonyl chloride
CID 86811283
5-(3-fluorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008380
5-(2,6-dichlorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008169
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one
CID 174587521
2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid
CID 65009437
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid
CID 115033215
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
2-(3-fluorophenyl)spiro[3.5]nonane-2-carboxylic acid
CID 65006564

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid (CID 65008275) is 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid is O=C(O)C1(c2ccc(Br)cc2)CC2(CC2)C1.
What is the InChIKey of 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid?
The InChIKey is DAWGZPJYBZNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c14-10-3-1-9(2-4-10)13(11(15)16)7-12(8-13)5-6-12/h1-4H,5-8H2,(H,15,16).
What are the key properties of 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid?
5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid has a molecular weight of 281.15 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid is sourced from PubChem (CID 65008275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).