(2-chlorophenyl) adamantane-1-carboxylate

C17H19ClO2 — CID 584866

IUPAC(2-chlorophenyl) adamantane-1-carboxylate
SMILESO=C(Oc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClO2/c18-14-3-1-2-4-15(14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyZLRQBHYRAFMETQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.46
Rot. Bonds2

About (2-chlorophenyl) adamantane-1-carboxylate

(2-chlorophenyl) adamantane-1-carboxylate (PubChem CID 584866) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is (2-chlorophenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) adamantane-1-carboxylate
PubChem CID584866
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name(2-chlorophenyl) adamantane-1-carboxylate
SMILESO=C(Oc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClO2/c18-14-3-1-2-4-15(14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyZLRQBHYRAFMETQ-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) adamantane-1-carboxylate?
The IUPAC name of (2-chlorophenyl) adamantane-1-carboxylate (CID 584866) is (2-chlorophenyl) adamantane-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) adamantane-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) adamantane-1-carboxylate is O=C(Oc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-chlorophenyl) adamantane-1-carboxylate?
The InChIKey is ZLRQBHYRAFMETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c18-14-3-1-2-4-15(14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2.
What are the key properties of (2-chlorophenyl) adamantane-1-carboxylate?
(2-chlorophenyl) adamantane-1-carboxylate has a molecular weight of 290.79 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) adamantane-1-carboxylate is sourced from PubChem (CID 584866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).