2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C13H11BrN3O5- — CID 7264250

IUPAC2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=N\NC(=O)CC#N)c(Br)cc1OCC(=O)[O-]
InChIInChI=1S/C13H12BrN3O5/c1-21-10-4-8(6-16-17-12(18)2-3-15)9(14)5-11(10)22-7-13(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/p-1/b16-6-
InChIKeyLQEGOJUULOCJIM-SOFYXZRVSA-M
MW369.15 g/mol
LogP-0.05
Rot. Bonds7

About 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 7264250) has the molecular formula C13H11BrN3O5- and a molecular weight of 369.15 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID7264250
Molecular FormulaC13H11BrN3O5-
Molecular Weight369.15 g/mol
Exact Mass367.99
IUPAC Name2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=N\NC(=O)CC#N)c(Br)cc1OCC(=O)[O-]
InChIInChI=1S/C13H12BrN3O5/c1-21-10-4-8(6-16-17-12(18)2-3-15)9(14)5-11(10)22-7-13(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/p-1/b16-6-
InChIKeyLQEGOJUULOCJIM-SOFYXZRVSA-M
XLogP-0.05
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
2-cyano-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 739635
2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 40553322
methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126195572
N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
CID 175666792
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(Z)-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6063985
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126001686
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 3979901

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 7264250) is 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COc1cc(/C=N\NC(=O)CC#N)c(Br)cc1OCC(=O)[O-].
What is the InChIKey of 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is LQEGOJUULOCJIM-SOFYXZRVSA-M. The full InChI is InChI=1S/C13H12BrN3O5/c1-21-10-4-8(6-16-17-12(18)2-3-15)9(14)5-11(10)22-7-13(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/p-1/b16-6-.
What are the key properties of 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 369.15 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 7264250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).