5-bromobicyclo[3.3.1]nonane-1-carboxylic acid

C10H15BrO2 — CID 3119469

IUPAC5-bromobicyclo[3.3.1]nonane-1-carboxylic acid
SMILESO=C(O)C12CCCC(Br)(CCC1)C2
InChIInChI=1S/C10H15BrO2/c11-10-5-1-3-9(7-10,8(12)13)4-2-6-10/h1-7H2,(H,12,13)
InChIKeyCJKPINKQQPHFDS-UHFFFAOYSA-N
MW247.13 g/mol
LogP2.95
Rot. Bonds1

About 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid

5-bromobicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 3119469) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

Compound Name5-bromobicyclo[3.3.1]nonane-1-carboxylic acid
PubChem CID3119469
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name5-bromobicyclo[3.3.1]nonane-1-carboxylic acid
SMILESO=C(O)C12CCCC(Br)(CCC1)C2
InChIInChI=1S/C10H15BrO2/c11-10-5-1-3-9(7-10,8(12)13)4-2-6-10/h1-7H2,(H,12,13)
InChIKeyCJKPINKQQPHFDS-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
CID 98043055
4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid
CID 123881530
4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
bicyclo[3.2.2]nonane-1-carboxylic acid
CID 12757493
3-hydroxy-3-methylbicyclo[3.3.1]nonane-1-carboxylic acid
CID 130311004
(1R,3S,5S)-3-methylbicyclo[3.3.1]nonane-1,3-dicarboxylic acid
CID 90772732
CID 173229851
CID 173229851
CID 69418768
CID 69418768
4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146565108
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
1-iodocyclobutane-1-carboxylic acid
CID 14143344
spiro[2.5]octane-7,7-dicarboxylic acid
CID 134849425

Frequently Asked Questions

What is the IUPAC name of 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid?
The IUPAC name of 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid (CID 3119469) is 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid.
What is the SMILES notation for 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid?
The canonical SMILES for 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid is O=C(O)C12CCCC(Br)(CCC1)C2.
What is the InChIKey of 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid?
The InChIKey is CJKPINKQQPHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO2/c11-10-5-1-3-9(7-10,8(12)13)4-2-6-10/h1-7H2,(H,12,13).
What are the key properties of 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid?
5-bromobicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 247.13 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromobicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 3119469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).