ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate

C12H13BrN2O4 — CID 118256377

IUPACethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C(/C)Nc1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-3-19-12(16)11(15(17)18)8(2)14-10-7-5-4-6-9(10)13/h4-7,14H,3H2,1-2H3/b11-8+
InChIKeyXNEHDWGGJMSFTO-DHZHZOJOSA-N
MW329.15 g/mol
LogP2.93
Rot. Bonds5

About ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate

ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate (PubChem CID 118256377) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate
PubChem CID118256377
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Nameethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C(/C)Nc1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-3-19-12(16)11(15(17)18)8(2)14-10-7-5-4-6-9(10)13/h4-7,14H,3H2,1-2H3/b11-8+
InChIKeyXNEHDWGGJMSFTO-DHZHZOJOSA-N
XLogP2.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2355441
Fumaric acid, (p-bromoanilino)-, diethyl ester
CID 21160908
diethyl (E)-2-(4-nitroanilino)but-2-enedioate
CID 5466543
Ethyl (2z)-3-[(4-bromo-phenyl)-amino]-but-2-enoate
CID 15947943
Ethyl 3-(4-bromophenylamino)but-2-enoate
CID 68118748
Maleic acid, (p-bromoanilino)-, diethyl ester
CID 5376384
ethyl (E)-3-(4-nitroanilino)but-2-enoate
CID 12498423
(z)-Ethyl 3-((4-nitrophenyl)amino)but-2-enoate
CID 12498424
Methyl 3-bromo-2-(p-bromophenylamino)-3-nitro-acrylate
CID 129764696
Ethyl-3-bromo-2-(p-bromophenylamino)-3-nitroacrylate
CID 129764868
methyl (Z)-3-(4-bromoanilino)but-2-enoate
CID 131865473
ethyl (E)-2-(2-bromoanilino)pent-2-enoate
CID 135042134

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate (CID 118256377) is ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate is CCOC(=O)/C(=C(/C)Nc1ccccc1Br)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate?
The InChIKey is XNEHDWGGJMSFTO-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-3-19-12(16)11(15(17)18)8(2)14-10-7-5-4-6-9(10)13/h4-7,14H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate?
ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate has a molecular weight of 329.15 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromoanilino)-2-nitrobut-2-enoate is sourced from PubChem (CID 118256377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).