2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

C16H14BrN3O5 — CID 5152075

IUPAC2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H14BrN3O5/c1-24-13-7-10(6-12(17)15(13)25-9-14(21)22)8-19-20-16(23)11-2-4-18-5-3-11/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyKDDFTTZVGGNUBU-UHFFFAOYSA-N
MW408.21 g/mol
LogP2.08
Rot. Bonds7

About 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 5152075) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID5152075
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H14BrN3O5/c1-24-13-7-10(6-12(17)15(13)25-9-14(21)22)8-19-20-16(23)11-2-4-18-5-3-11/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyKDDFTTZVGGNUBU-UHFFFAOYSA-N
XLogP2.08
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 52.08
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

N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5175553
N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 41270292
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126263379
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (CID 5152075) is 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is COc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is KDDFTTZVGGNUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-24-13-7-10(6-12(17)15(13)25-9-14(21)22)8-19-20-16(23)11-2-4-18-5-3-11/h2-8H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 408.21 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 5152075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).