(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid

C11H14Cl2O2 — CID 98882625

IUPAC(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl
InChIInChI=1S/C11H14Cl2O2/c12-11(13)8-2-6-1-7(3-8)5-10(11,4-6)9(14)15/h6-8H,1-5H2,(H,14,15)/t6-,7-,8?,10?/m1/s1
InChIKeyHODYQNUUJXHMOR-BGPATTHWSA-N
MW249.14 g/mol
LogP3.07
Rot. Bonds1

About (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid

(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid (PubChem CID 98882625) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid
PubChem CID98882625
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl
InChIInChI=1S/C11H14Cl2O2/c12-11(13)8-2-6-1-7(3-8)5-10(11,4-6)9(14)15/h6-8H,1-5H2,(H,14,15)/t6-,7-,8?,10?/m1/s1
InChIKeyHODYQNUUJXHMOR-BGPATTHWSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.07
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

[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate
CID 98134760
2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid
CID 18463305
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
acetic acid;1-chloroadamantane
CID 175013443
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1,2,2,3,4,4-hexacarboxylic acid
CID 66696492
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
CID 606189
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
2-aminobicyclo[2.1.1]hexane-2-carboxylic acid;carbon dioxide
CID 169432154
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid (CID 98882625) is (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid is O=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl.
What is the InChIKey of (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid?
The InChIKey is HODYQNUUJXHMOR-BGPATTHWSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c12-11(13)8-2-6-1-7(3-8)5-10(11,4-6)9(14)15/h6-8H,1-5H2,(H,14,15)/t6-,7-,8?,10?/m1/s1.
What are the key properties of (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid?
(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid has a molecular weight of 249.14 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2,2-dichloroadamantane-1-carboxylic acid is sourced from PubChem (CID 98882625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).