[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium

C13H19BrN3O3+ — CID 9417596

IUPAC[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
SMILESC[NH+](C)CCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-17(2)8-7-12(18)15-16-13(19)9-20-11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)/p+1
InChIKeyXQOSZMWPWFWJHU-UHFFFAOYSA-O
MW345.22 g/mol
LogP-0.49
Rot. Bonds6

About [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium

[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium (PubChem CID 9417596) has the molecular formula C13H19BrN3O3+ and a molecular weight of 345.22 g/mol. Its IUPAC name is [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
PubChem CID9417596
Molecular FormulaC13H19BrN3O3+
Molecular Weight345.22 g/mol
Exact Mass344.06
IUPAC Name[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
SMILESC[NH+](C)CCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-17(2)8-7-12(18)15-16-13(19)9-20-11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)/p+1
InChIKeyXQOSZMWPWFWJHU-UHFFFAOYSA-O
XLogP-0.49
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromophenoxy)acetyl]-3-ethoxypropanehydrazide
CID 17357887
[[2-(4-bromophenoxy)acetyl]amino]thiourea
CID 46706012
N'-[2-(4-bromophenoxy)acetyl]-2-(diethylamino)acetohydrazide
CID 78807447
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710940
N'-[2-(4-bromophenoxy)acetyl]-3-(2-chlorophenyl)propanehydrazide
CID 17179158
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054688
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 3488463
N'-[2-(4-bromophenoxy)acetyl]-3-(2-fluorophenoxy)propanehydrazide
CID 78775232
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
[(1R)-2-[[2-(4-bromophenoxy)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2110509
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1361282

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The IUPAC name of [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium (CID 9417596) is [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium.
What is the SMILES notation for [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The canonical SMILES for [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium is C[NH+](C)CCC(=O)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
The InChIKey is XQOSZMWPWFWJHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18BrN3O3/c1-17(2)8-7-12(18)15-16-13(19)9-20-11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)/p+1.
What are the key properties of [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium?
[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium has a molecular weight of 345.22 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium is sourced from PubChem (CID 9417596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).