5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C9H12Cl2O2 — CID 69014814

IUPAC5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(Cl)C2CC(C(=O)O)C(C2)C1Cl
InChIInChI=1S/C9H12Cl2O2/c1-9(11)4-2-5(7(9)10)6(3-4)8(12)13/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyXOUVAOLZLZZCSJ-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.33
Rot. Bonds1

About 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69014814) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69014814
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(Cl)C2CC(C(=O)O)C(C2)C1Cl
InChIInChI=1S/C9H12Cl2O2/c1-9(11)4-2-5(7(9)10)6(3-4)8(12)13/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyXOUVAOLZLZZCSJ-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.33
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

(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
(1R,2R,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 102130555
2,5-dichlorocyclohexane-1,4-dicarboxylic acid
CID 21417361
(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 70499473
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-amino-4,4-dimethylbicyclo[4.2.0]octane-7-carboxylic acid
CID 105450840
2-(2-methylprop-2-enoyloxy)tricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 149466474

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 69014814) is 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1(Cl)C2CC(C(=O)O)C(C2)C1Cl.
What is the InChIKey of 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XOUVAOLZLZZCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-9(11)4-2-5(7(9)10)6(3-4)8(12)13/h4-7H,2-3H2,1H3,(H,12,13).
What are the key properties of 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 223.10 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69014814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).