[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrN2O6 — CID 7868672

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H13BrN2O6/c1-10-2-3-11(19(22)23)8-13(10)18-15(20)9-24-16(21)7-5-12-4-6-14(17)25-12/h2-8H,9H2,1H3,(H,18,20)/b7-5+
InChIKeyJOBIGMGIFKSLKS-FNORWQNLSA-N
MW409.19 g/mol
LogP3.45
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868672) has the molecular formula C16H13BrN2O6 and a molecular weight of 409.19 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868672
Molecular FormulaC16H13BrN2O6
Molecular Weight409.19 g/mol
Exact Mass408.00
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H13BrN2O6/c1-10-2-3-11(19(22)23)8-13(10)18-15(20)9-24-16(21)7-5-12-4-6-14(17)25-12/h2-8H,9H2,1H3,(H,18,20)/b7-5+
InChIKeyJOBIGMGIFKSLKS-FNORWQNLSA-N
XLogP3.45
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5111072
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621765
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3335877
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5035643
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868672) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is JOBIGMGIFKSLKS-FNORWQNLSA-N. The full InChI is InChI=1S/C16H13BrN2O6/c1-10-2-3-11(19(22)23)8-13(10)18-15(20)9-24-16(21)7-5-12-4-6-14(17)25-12/h2-8H,9H2,1H3,(H,18,20)/b7-5+.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 409.19 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).