(2R,7S)-2-chloroadamantane-1-carboxylic acid

C11H15ClO2 — CID 130898184

IUPAC(2R,7S)-2-chloroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C[C@H](C3)C1)[C@H]2Cl
InChIInChI=1S/C11H15ClO2/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-9H,1-5H2,(H,13,14)/t6-,7?,8?,9+,11?/m0/s1
InChIKeyQNJGTYRBSMIEHN-HGMITBFHSA-N
MW214.69 g/mol
LogP2.50
Rot. Bonds1

About (2R,7S)-2-chloroadamantane-1-carboxylic acid

(2R,7S)-2-chloroadamantane-1-carboxylic acid (PubChem CID 130898184) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is (2R,7S)-2-chloroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name(2R,7S)-2-chloroadamantane-1-carboxylic acid
PubChem CID130898184
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name(2R,7S)-2-chloroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C[C@H](C3)C1)[C@H]2Cl
InChIInChI=1S/C11H15ClO2/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-9H,1-5H2,(H,13,14)/t6-,7?,8?,9+,11?/m0/s1
InChIKeyQNJGTYRBSMIEHN-HGMITBFHSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.50
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

(2R,7S)-2-chloroadamantan-1-ol
CID 130909196
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
1-carbamoyladamantane-2-carboxylic acid
CID 90958779
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
2-methyladamantane-1-carboxamide
CID 18421545
silver 2-hydroxyadamantane-1-carboxylate
CID 158834980
3-amino-2-methyladamantane-1-carboxylic acid
CID 70565054
acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;1-chloroadamantane
CID 175013443

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-chloroadamantane-1-carboxylic acid?
The IUPAC name of (2R,7S)-2-chloroadamantane-1-carboxylic acid (CID 130898184) is (2R,7S)-2-chloroadamantane-1-carboxylic acid.
What is the SMILES notation for (2R,7S)-2-chloroadamantane-1-carboxylic acid?
The canonical SMILES for (2R,7S)-2-chloroadamantane-1-carboxylic acid is O=C(O)C12CC3CC(C[C@H](C3)C1)[C@H]2Cl.
What is the InChIKey of (2R,7S)-2-chloroadamantane-1-carboxylic acid?
The InChIKey is QNJGTYRBSMIEHN-HGMITBFHSA-N. The full InChI is InChI=1S/C11H15ClO2/c12-9-8-2-6-1-7(3-8)5-11(9,4-6)10(13)14/h6-9H,1-5H2,(H,13,14)/t6-,7?,8?,9+,11?/m0/s1.
What are the key properties of (2R,7S)-2-chloroadamantane-1-carboxylic acid?
(2R,7S)-2-chloroadamantane-1-carboxylic acid has a molecular weight of 214.69 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-chloroadamantane-1-carboxylic acid is sourced from PubChem (CID 130898184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).