2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C13H12BrN3O5 — CID 40553322

IUPAC2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)CC#N)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H12BrN3O5/c1-21-10-5-8(6-16-17-11(18)2-3-15)4-9(14)13(10)22-7-12(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/b16-6-
InChIKeyOMWCIPYBHHNJQU-SOFYXZRVSA-N
MW370.16 g/mol
LogP1.28
Rot. Bonds7

About 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 40553322) has the molecular formula C13H12BrN3O5 and a molecular weight of 370.16 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID40553322
Molecular FormulaC13H12BrN3O5
Molecular Weight370.16 g/mol
Exact Mass369.00
IUPAC Name2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)CC#N)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H12BrN3O5/c1-21-10-5-8(6-16-17-11(18)2-3-15)4-9(14)13(10)22-7-12(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/b16-6-
InChIKeyOMWCIPYBHHNJQU-SOFYXZRVSA-N
XLogP1.28
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 51.28
H-Bond Donors ≤ 52
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

2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126048086
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19061289
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 40553322) is 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=N\NC(=O)CC#N)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is OMWCIPYBHHNJQU-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H12BrN3O5/c1-21-10-5-8(6-16-17-11(18)2-3-15)4-9(14)13(10)22-7-12(19)20/h4-6H,2,7H2,1H3,(H,17,18)(H,19,20)/b16-6-.
What are the key properties of 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 370.16 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 40553322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).