ethyl (E)-4-(2-bromoanilino)but-2-enoate

C12H14BrNO2 — CID 80546197

IUPACethyl (E)-4-(2-bromoanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccccc1Br
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-5-9-14-11-7-4-3-6-10(11)13/h3-8,14H,2,9H2,1H3/b8-5+
InChIKeyKXIXZUVNQRQQLU-VMPITWQZSA-N
MW284.15 g/mol
LogP2.98
Rot. Bonds5

About ethyl (E)-4-(2-bromoanilino)but-2-enoate

ethyl (E)-4-(2-bromoanilino)but-2-enoate (PubChem CID 80546197) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl (E)-4-(2-bromoanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-bromoanilino)but-2-enoate
PubChem CID80546197
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl (E)-4-(2-bromoanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccccc1Br
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-5-9-14-11-7-4-3-6-10(11)13/h3-8,14H,2,9H2,1H3/b8-5+
InChIKeyKXIXZUVNQRQQLU-VMPITWQZSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
2-bromo-N-[(E)-but-2-enyl]aniline
CID 12064676
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
CID 54321606
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-bromoanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-bromoanilino)but-2-enoate (CID 80546197) is ethyl (E)-4-(2-bromoanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-bromoanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-bromoanilino)but-2-enoate is CCOC(=O)/C=C/CNc1ccccc1Br.
What is the InChIKey of ethyl (E)-4-(2-bromoanilino)but-2-enoate?
The InChIKey is KXIXZUVNQRQQLU-VMPITWQZSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-12(15)8-5-9-14-11-7-4-3-6-10(11)13/h3-8,14H,2,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-(2-bromoanilino)but-2-enoate?
ethyl (E)-4-(2-bromoanilino)but-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-bromoanilino)but-2-enoate is sourced from PubChem (CID 80546197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).