[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

C12H17BrN3O2+ — CID 136700893

IUPAC[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrN3O2/c1-16(2,3)8-12(18)15-14-7-9-6-10(13)4-5-11(9)17/h4-7H,8H2,1-3H3,(H-,14,15,17,18)/p+1
InChIKeyDDSYFBTVFUHYGU-UHFFFAOYSA-O
MW315.19 g/mol
LogP1.31
Rot. Bonds4

About [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (PubChem CID 136700893) has the molecular formula C12H17BrN3O2+ and a molecular weight of 315.19 g/mol. Its IUPAC name is [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
PubChem CID136700893
Molecular FormulaC12H17BrN3O2+
Molecular Weight315.19 g/mol
Exact Mass314.05
IUPAC Name[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrN3O2/c1-16(2,3)8-12(18)15-14-7-9-6-10(13)4-5-11(9)17/h4-7H,8H2,1-3H3,(H-,14,15,17,18)/p+1
InChIKeyDDSYFBTVFUHYGU-UHFFFAOYSA-O
XLogP1.31
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700894
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-hydrazinyl-4-oxobutanamide
CID 135777436
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 3423079
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4531211
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 135604322
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387

Frequently Asked Questions

What is the IUPAC name of [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (CID 136700893) is [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is C[N+](C)(C)CC(=O)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is DDSYFBTVFUHYGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrN3O2/c1-16(2,3)8-12(18)15-14-7-9-6-10(13)4-5-11(9)17/h4-7H,8H2,1-3H3,(H-,14,15,17,18)/p+1.
What are the key properties of [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 315.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 136700893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).