[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium

C10H13BrN3O3+ — CID 7479180

IUPAC[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium
SMILESC[NH+](C)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O3/c1-13(2)6-10(15)12-8-4-3-7(11)5-9(8)14(16)17/h3-5H,6H2,1-2H3,(H,12,15)/p+1
InChIKeySIVTWTFVFVUXCW-UHFFFAOYSA-O
MW303.14 g/mol
LogP0.44
Rot. Bonds4

About [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium

[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium (PubChem CID 7479180) has the molecular formula C10H13BrN3O3+ and a molecular weight of 303.14 g/mol. Its IUPAC name is [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium
PubChem CID7479180
Molecular FormulaC10H13BrN3O3+
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium
SMILESC[NH+](C)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O3/c1-13(2)6-10(15)12-8-4-3-7(11)5-9(8)14(16)17/h3-5H,6H2,1-2H3,(H,12,15)/p+1
InChIKeySIVTWTFVFVUXCW-UHFFFAOYSA-O
XLogP0.44
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-nitrophenyl)-3-oxobutanamide
CID 4136951
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592
(4-bromo-2-nitrophenyl)urea
CID 54074030
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570
2-anilino-N-(4-bromo-2-nitrophenyl)acetamide
CID 60860936
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
2-(3-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 65350055
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
N-(4-bromo-2-nitrophenyl)-2,2-difluoroacetamide
CID 58381574
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium?
The IUPAC name of [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium (CID 7479180) is [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium is C[NH+](C)CC(=O)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium?
The InChIKey is SIVTWTFVFVUXCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12BrN3O3/c1-13(2)6-10(15)12-8-4-3-7(11)5-9(8)14(16)17/h3-5H,6H2,1-2H3,(H,12,15)/p+1.
What are the key properties of [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium?
[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium has a molecular weight of 303.14 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 7479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).