methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate

C12H13BrN2O2 — CID 166923930

IUPACmethyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate
SMILES[H]/N=C/c1ccc(Br)cc1N/C(=C\C)C(=O)OC
InChIInChI=1S/C12H13BrN2O2/c1-3-10(12(16)17-2)15-11-6-9(13)5-4-8(11)7-14/h3-7,14-15H,1-2H3/b10-3-,14-7+
InChIKeyVNNZULLBXMEMQR-GMSZRJKCSA-N
MW297.15 g/mol
LogP2.94
Rot. Bonds4

About methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate

methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate (PubChem CID 166923930) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate
PubChem CID166923930
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Namemethyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate
SMILES[H]/N=C/c1ccc(Br)cc1N/C(=C\C)C(=O)OC
InChIInChI=1S/C12H13BrN2O2/c1-3-10(12(16)17-2)15-11-6-9(13)5-4-8(11)7-14/h3-7,14-15H,1-2H3/b10-3-,14-7+
InChIKeyVNNZULLBXMEMQR-GMSZRJKCSA-N
XLogP2.94
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
5-bromo-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 134405282
N-(5-bromo-2-methanimidoylphenyl)-6-ethylpyrazin-2-amine
CID 130265992
N-(5-bromo-2-methanimidoylphenyl)-6-methylpyridin-2-amine;ethane
CID 145002499
[3-(5-bromo-2-methanimidoylanilino)phenyl]methanol
CID 145002743
N-(2-methanimidoyl-4,5-dimethylphenyl)acetamide
CID 143701091
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225
3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate
CID 86607205
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate?
The IUPAC name of methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate (CID 166923930) is methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate is [H]/N=C/c1ccc(Br)cc1N/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate?
The InChIKey is VNNZULLBXMEMQR-GMSZRJKCSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-10(12(16)17-2)15-11-6-9(13)5-4-8(11)7-14/h3-7,14-15H,1-2H3/b10-3-,14-7+.
What are the key properties of methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate?
methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate has a molecular weight of 297.15 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(5-bromo-2-methanimidoylanilino)but-2-enoate is sourced from PubChem (CID 166923930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).