[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

C15H12BrNO6 — CID 23964545

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO6/c16-9-1-3-10(4-2-9)17-13(20)7-23-15(22)8-5-11(18)14(21)12(19)6-8/h1-6,18-19,21H,7H2,(H,17,20)
InChIKeyYCIVNGAVYRMCRR-UHFFFAOYSA-N
MW382.17 g/mol
LogP2.36
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23964545) has the molecular formula C15H12BrNO6 and a molecular weight of 382.17 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23964545
Molecular FormulaC15H12BrNO6
Molecular Weight382.17 g/mol
Exact Mass380.98
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO6/c16-9-1-3-10(4-2-9)17-13(20)7-23-15(22)8-5-11(18)14(21)12(19)6-8/h1-6,18-19,21H,7H2,(H,17,20)
InChIKeyYCIVNGAVYRMCRR-UHFFFAOYSA-N
XLogP2.36
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724337
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23859729

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23964545) is [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is O=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is YCIVNGAVYRMCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO6/c16-9-1-3-10(4-2-9)17-13(20)7-23-15(22)8-5-11(18)14(21)12(19)6-8/h1-6,18-19,21H,7H2,(H,17,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 382.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23964545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).