4-bromo-2-methylcubane-1-carboxylic acid

C10H9BrO2 — CID 67061702

IUPAC4-bromo-2-methylcubane-1-carboxylic acid
SMILESCC12C3C4C5C(C1C53Br)C42C(=O)O
InChIInChI=1S/C10H9BrO2/c1-8-5-3-2-4(6(8)10(2,5)11)9(3,8)7(12)13/h2-6H,1H3,(H,12,13)
InChIKeyWJCNVYHHCXXHCR-UHFFFAOYSA-N
MW241.08 g/mol
LogP1.35
Rot. Bonds1

About 4-bromo-2-methylcubane-1-carboxylic acid

4-bromo-2-methylcubane-1-carboxylic acid (PubChem CID 67061702) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 4-bromo-2-methylcubane-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-methylcubane-1-carboxylic acid
PubChem CID67061702
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name4-bromo-2-methylcubane-1-carboxylic acid
SMILESCC12C3C4C5C(C1C53Br)C42C(=O)O
InChIInChI=1S/C10H9BrO2/c1-8-5-3-2-4(6(8)10(2,5)11)9(3,8)7(12)13/h2-6H,1H3,(H,12,13)
InChIKeyWJCNVYHHCXXHCR-UHFFFAOYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methylcubane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-1-bromo-2,3-dimethylcyclopropane-1-carboxylic acid
CID 155973326
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
CID 99723095
11,16-dihydroxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylic acid
CID 14381410
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
CID 88644072
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
(2R,3S,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725829
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 165386299
dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10628018
1,2,3,3-tetramethylcyclopropane-1,2-dicarboxylic acid
CID 21453253

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylcubane-1-carboxylic acid?
The IUPAC name of 4-bromo-2-methylcubane-1-carboxylic acid (CID 67061702) is 4-bromo-2-methylcubane-1-carboxylic acid.
What is the SMILES notation for 4-bromo-2-methylcubane-1-carboxylic acid?
The canonical SMILES for 4-bromo-2-methylcubane-1-carboxylic acid is CC12C3C4C5C(C1C53Br)C42C(=O)O.
What is the InChIKey of 4-bromo-2-methylcubane-1-carboxylic acid?
The InChIKey is WJCNVYHHCXXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-8-5-3-2-4(6(8)10(2,5)11)9(3,8)7(12)13/h2-6H,1H3,(H,12,13).
What are the key properties of 4-bromo-2-methylcubane-1-carboxylic acid?
4-bromo-2-methylcubane-1-carboxylic acid has a molecular weight of 241.08 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylcubane-1-carboxylic acid is sourced from PubChem (CID 67061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).