ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate

C14H15BrN2O4 — CID 135440907

IUPACethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/NC(=O)c1ccc(Br)cc1)=C(\C)O
InChIInChI=1S/C14H15BrN2O4/c1-3-21-14(20)12(9(2)18)8-16-17-13(19)10-4-6-11(15)7-5-10/h4-8,18H,3H2,1-2H3,(H,17,19)/b12-9+,16-8+
InChIKeySMXWUDWNFLGJEK-JWSKOIFUSA-N
MW355.19 g/mol
LogP2.56
Rot. Bonds5

About ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate (PubChem CID 135440907) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
PubChem CID135440907
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Nameethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/NC(=O)c1ccc(Br)cc1)=C(\C)O
InChIInChI=1S/C14H15BrN2O4/c1-3-21-14(20)12(9(2)18)8-16-17-13(19)10-4-6-11(15)7-5-10/h4-8,18H,3H2,1-2H3,(H,17,19)/b12-9+,16-8+
InChIKeySMXWUDWNFLGJEK-JWSKOIFUSA-N
XLogP2.56
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
CID 171980297
2-[(4-bromobenzoyl)hydrazinylidene]acetic acid
CID 71833055
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
4-bromo-N-[(Z)-butylideneamino]benzamide
CID 6262530
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2-amino-5-[[(4-bromobenzoyl)hydrazinylidene]methyl]thiophene-3-carboxylate
CID 2308356
4-bromo-N-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135504175
4-bromo-N-[(Z)-2,2-dimethylpropylideneamino]benzamide
CID 93116099
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate (CID 135440907) is ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/NC(=O)c1ccc(Br)cc1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The InChIKey is SMXWUDWNFLGJEK-JWSKOIFUSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-3-21-14(20)12(9(2)18)8-16-17-13(19)10-4-6-11(15)7-5-10/h4-8,18H,3H2,1-2H3,(H,17,19)/b12-9+,16-8+.
What are the key properties of ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate has a molecular weight of 355.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135440907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).