2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C16H13BrN2O4 — CID 5154612

IUPAC2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrN2O4/c17-13-3-1-2-12(8-13)16(22)19-18-9-11-4-6-14(7-5-11)23-10-15(20)21/h1-9H,10H2,(H,19,22)(H,20,21)
InChIKeyVYAUFGHEVXFAAY-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.68
Rot. Bonds6

About 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5154612) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5154612
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrN2O4/c17-13-3-1-2-12(8-13)16(22)19-18-9-11-4-6-14(7-5-11)23-10-15(20)21/h1-9H,10H2,(H,19,22)(H,20,21)
InChIKeyVYAUFGHEVXFAAY-UHFFFAOYSA-N
XLogP2.68
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
3-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 41168201
2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370779
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847989
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
2-[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126327597
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 5154612) is 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=NNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is VYAUFGHEVXFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c17-13-3-1-2-12(8-13)16(22)19-18-9-11-4-6-14(7-5-11)23-10-15(20)21/h1-9H,10H2,(H,19,22)(H,20,21).
What are the key properties of 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 377.19 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5154612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).