ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate

C14H14BrN3O4 — CID 3449598

IUPACethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC#N)cc1Br
InChIInChI=1S/C14H14BrN3O4/c1-2-21-14(20)9-22-12-4-3-10(7-11(12)15)8-17-18-13(19)5-6-16/h3-4,7-8H,2,5,9H2,1H3,(H,18,19)
InChIKeyVBRWSYJMTRZCHY-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.75
Rot. Bonds7

About ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3449598) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3449598
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Nameethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC#N)cc1Br
InChIInChI=1S/C14H14BrN3O4/c1-2-21-14(20)9-22-12-4-3-10(7-11(12)15)8-17-18-13(19)5-6-16/h3-4,7-8H,2,5,9H2,1H3,(H,18,19)
InChIKeyVBRWSYJMTRZCHY-UHFFFAOYSA-N
XLogP1.75
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4203985
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 2806400
2-(4-aminophenyl)-N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]acetamide
CID 110515152
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4041554
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701
methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 40553322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3449598) is ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CC#N)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VBRWSYJMTRZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-2-21-14(20)9-22-12-4-3-10(7-11(12)15)8-17-18-13(19)5-6-16/h3-4,7-8H,2,5,9H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 368.19 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3449598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).