1-adamantylmethyl 2-bromobenzoate

C18H21BrO2 — CID 585244

IUPAC1-adamantylmethyl 2-bromobenzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br
InChIInChI=1S/C18H21BrO2/c19-16-4-2-1-3-15(16)17(20)21-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyAKHURYKFCRIARB-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.82
Rot. Bonds3

About 1-adamantylmethyl 2-bromobenzoate

1-adamantylmethyl 2-bromobenzoate (PubChem CID 585244) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-adamantylmethyl 2-bromobenzoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-bromobenzoate
PubChem CID585244
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-adamantylmethyl 2-bromobenzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br
InChIInChI=1S/C18H21BrO2/c19-16-4-2-1-3-15(16)17(20)21-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyAKHURYKFCRIARB-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-bromobenzoate?
The IUPAC name of 1-adamantylmethyl 2-bromobenzoate (CID 585244) is 1-adamantylmethyl 2-bromobenzoate.
What is the SMILES notation for 1-adamantylmethyl 2-bromobenzoate?
The canonical SMILES for 1-adamantylmethyl 2-bromobenzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br.
What is the InChIKey of 1-adamantylmethyl 2-bromobenzoate?
The InChIKey is AKHURYKFCRIARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c19-16-4-2-1-3-15(16)17(20)21-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2.
What are the key properties of 1-adamantylmethyl 2-bromobenzoate?
1-adamantylmethyl 2-bromobenzoate has a molecular weight of 349.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-bromobenzoate is sourced from PubChem (CID 585244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).