2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C16H13BrClN3O5 — CID 3950400

IUPAC2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H13BrClN3O5/c1-25-12-6-9(5-11(17)14(12)26-8-13(22)23)7-20-21-16(24)10-3-2-4-19-15(10)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyBLMGSBUMLVKTJK-UHFFFAOYSA-N
MW442.65 g/mol
LogP2.73
Rot. Bonds7

About 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 3950400) has the molecular formula C16H13BrClN3O5 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID3950400
Molecular FormulaC16H13BrClN3O5
Molecular Weight442.65 g/mol
Exact Mass440.97
IUPAC Name2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H13BrClN3O5/c1-25-12-6-9(5-11(17)14(12)26-8-13(22)23)7-20-21-16(24)10-3-2-4-19-15(10)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyBLMGSBUMLVKTJK-UHFFFAOYSA-N
XLogP2.73
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
2-[5-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 5111841
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3641765

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 3950400) is 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(C=NNC(=O)c2cccnc2Cl)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is BLMGSBUMLVKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O5/c1-25-12-6-9(5-11(17)14(12)26-8-13(22)23)7-20-21-16(24)10-3-2-4-19-15(10)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 442.65 g/mol, XLogP of 2.73, 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-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 3950400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).