2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C17H16BrN3O4 — CID 2131603

IUPAC2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)ccc1O
InChIInChI=1S/C17H16BrN3O4/c1-25-15-8-11(6-7-14(15)22)9-20-21-16(23)10-19-17(24)12-4-2-3-5-13(12)18/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)
InChIKeyQJQMZZCODLOVMZ-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.04
Rot. Bonds6

About 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 2131603) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID2131603
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)ccc1O
InChIInChI=1S/C17H16BrN3O4/c1-25-15-8-11(6-7-14(15)22)9-20-21-16(23)10-19-17(24)12-4-2-3-5-13(12)18/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)
InChIKeyQJQMZZCODLOVMZ-UHFFFAOYSA-N
XLogP2.04
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-2-carboxamide
CID 135679036
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4314966
N-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4311904
2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4216043
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135615922
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
2-anilino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135679320
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3335930

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 2131603) is 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)ccc1O.
What is the InChIKey of 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is QJQMZZCODLOVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-25-15-8-11(6-7-14(15)22)9-20-21-16(23)10-19-17(24)12-4-2-3-5-13(12)18/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23).
What are the key properties of 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 406.24 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 2131603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).