2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid

C14H13BrFNO6 — CID 168566974

IUPAC2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)c(Br)c1C(=O)O)C(=O)OC
InChIInChI=1S/C14H13BrFNO6/c1-6-4-7(16)11(15)10(13(19)20)12(6)17-8(14(21)23-3)5-9(18)22-2/h4-5,17H,1-3H3,(H,19,20)/b8-5+
InChIKeyIIEFQSDBMBTSFR-VMPITWQZSA-N
MW390.16 g/mol
LogP2.24
Rot. Bonds5

About 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid

2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid (PubChem CID 168566974) has the molecular formula C14H13BrFNO6 and a molecular weight of 390.16 g/mol. Its IUPAC name is 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
PubChem CID168566974
Molecular FormulaC14H13BrFNO6
Molecular Weight390.16 g/mol
Exact Mass388.99
IUPAC Name2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)c(Br)c1C(=O)O)C(=O)OC
InChIInChI=1S/C14H13BrFNO6/c1-6-4-7(16)11(15)10(13(19)20)12(6)17-8(14(21)23-3)5-9(18)22-2/h4-5,17H,1-3H3,(H,19,20)/b8-5+
InChIKeyIIEFQSDBMBTSFR-VMPITWQZSA-N
XLogP2.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
CID 168570599
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid?
The IUPAC name of 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid (CID 168566974) is 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid?
The canonical SMILES for 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid is COC(=O)/C=C(/Nc1c(C)cc(F)c(Br)c1C(=O)O)C(=O)OC.
What is the InChIKey of 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid?
The InChIKey is IIEFQSDBMBTSFR-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13BrFNO6/c1-6-4-7(16)11(15)10(13(19)20)12(6)17-8(14(21)23-3)5-9(18)22-2/h4-5,17H,1-3H3,(H,19,20)/b8-5+.
What are the key properties of 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid?
2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid has a molecular weight of 390.16 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 168566974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).