N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H16BrN3O5 — CID 2867403

IUPACN-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C18H16BrN3O5/c19-13-2-3-14(23)12(7-13)9-21-22-17(24)10-20-18(25)11-1-4-15-16(8-11)27-6-5-26-15/h1-4,7-9,23H,5-6,10H2,(H,20,25)(H,22,24)
InChIKeyAFPOWNKCDGEAEQ-UHFFFAOYSA-N
MW434.25 g/mol
LogP1.81
Rot. Bonds5

About N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2867403) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2867403
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC NameN-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C18H16BrN3O5/c19-13-2-3-14(23)12(7-13)9-21-22-17(24)10-20-18(25)11-1-4-15-16(8-11)27-6-5-26-15/h1-4,7-9,23H,5-6,10H2,(H,20,25)(H,22,24)
InChIKeyAFPOWNKCDGEAEQ-UHFFFAOYSA-N
XLogP1.81
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 5178952
N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
N-[2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4528391
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4023751
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 46495144
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2867403) is N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is AFPOWNKCDGEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c19-13-2-3-14(23)12(7-13)9-21-22-17(24)10-20-18(25)11-1-4-15-16(8-11)27-6-5-26-15/h1-4,7-9,23H,5-6,10H2,(H,20,25)(H,22,24).
What are the key properties of N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 434.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2867403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).