methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C16H13BrClN3O4 — CID 3445415

IUPACmethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccnc2Cl)cc1Br
InChIInChI=1S/C16H13BrClN3O4/c1-24-14(22)9-25-13-5-4-10(7-12(13)17)8-20-21-16(23)11-3-2-6-19-15(11)18/h2-8H,9H2,1H3,(H,21,23)
InChIKeyWVHRFTKOPNZDBT-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3445415) has the molecular formula C16H13BrClN3O4 and a molecular weight of 426.65 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3445415
Molecular FormulaC16H13BrClN3O4
Molecular Weight426.65 g/mol
Exact Mass424.98
IUPAC Namemethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccnc2Cl)cc1Br
InChIInChI=1S/C16H13BrClN3O4/c1-24-14(22)9-25-13-5-4-10(7-12(13)17)8-20-21-16(23)11-3-2-6-19-15(11)18/h2-8H,9H2,1H3,(H,21,23)
InChIKeyWVHRFTKOPNZDBT-UHFFFAOYSA-N
XLogP2.81
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3513981
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 5022163
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
methyl 2-[2-bromo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126052906
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
N-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3927384
2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4644187
N-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 3948265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3445415) is methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)c2cccnc2Cl)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is WVHRFTKOPNZDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O4/c1-24-14(22)9-25-13-5-4-10(7-12(13)17)8-20-21-16(23)11-3-2-6-19-15(11)18/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 426.65 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3445415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).