3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate

C18H16Br3O4- — CID 154611966

IUPAC3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C18H17Br3O4/c19-11-2-12(14(21)13(20)3-11)15(22)25-18-6-9-1-10(7-18)5-17(4-9,8-18)16(23)24/h2-3,9-10H,1,4-8H2,(H,23,24)/p-1
InChIKeyGAGWNXGVPWHKNP-UHFFFAOYSA-M
MW536.03 g/mol
LogP4.22
Rot. Bonds3

About 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate

3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate (PubChem CID 154611966) has the molecular formula C18H16Br3O4- and a molecular weight of 536.03 g/mol. Its IUPAC name is 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate
PubChem CID154611966
Molecular FormulaC18H16Br3O4-
Molecular Weight536.03 g/mol
Exact Mass532.86
IUPAC Name3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C18H17Br3O4/c19-11-2-12(14(21)13(20)3-11)15(22)25-18-6-9-1-10(7-18)5-17(4-9,8-18)16(23)24/h2-3,9-10H,1,4-8H2,(H,23,24)/p-1
InChIKeyGAGWNXGVPWHKNP-UHFFFAOYSA-M
XLogP4.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
CID 159417260
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
CID 166021243
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
CID 153471770
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 170531215
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 177131962
ethyl 2,3,5-tribromobenzoate
CID 112694304
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795
1-adamantyl 2,5-diaminobenzoate
CID 141391560

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate?
The IUPAC name of 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate (CID 154611966) is 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate?
The canonical SMILES for 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate is O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate?
The InChIKey is GAGWNXGVPWHKNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17Br3O4/c19-11-2-12(14(21)13(20)3-11)15(22)25-18-6-9-1-10(7-18)5-17(4-9,8-18)16(23)24/h2-3,9-10H,1,4-8H2,(H,23,24)/p-1.
What are the key properties of 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate?
3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 154611966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).