N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide

C9H9BrN2O3S — CID 75446808

IUPACN-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H9BrN2O3S/c1-16-5-9(13)11-6-2-3-8(12(14)15)7(10)4-6/h2-4H,5H2,1H3,(H,11,13)
InChIKeyQXKWGZGBRRUNBU-UHFFFAOYSA-N
MW305.15 g/mol
LogP2.66
Rot. Bonds4

About N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide

N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide (PubChem CID 75446808) has the molecular formula C9H9BrN2O3S and a molecular weight of 305.15 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
PubChem CID75446808
Molecular FormulaC9H9BrN2O3S
Molecular Weight305.15 g/mol
Exact Mass303.95
IUPAC NameN-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H9BrN2O3S/c1-16-5-9(13)11-6-2-3-8(12(14)15)7(10)4-6/h2-4H,5H2,1H3,(H,11,13)
InChIKeyQXKWGZGBRRUNBU-UHFFFAOYSA-N
XLogP2.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
N-(3-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605620
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508
N-(3-bromo-4-nitrophenyl)-5-chloropentanamide
CID 82864603
3-amino-N-(3-bromo-4-nitrophenyl)-4,4-dimethylpentanamide
CID 82864988
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
N-(6-bromonaphthalen-2-yl)-2-methylsulfanylacetamide
CID 81003623
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
CID 82865786
N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 82864392

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide (CID 75446808) is N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide?
The InChIKey is QXKWGZGBRRUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3S/c1-16-5-9(13)11-6-2-3-8(12(14)15)7(10)4-6/h2-4H,5H2,1H3,(H,11,13).
What are the key properties of N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide?
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide has a molecular weight of 305.15 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide is sourced from PubChem (CID 75446808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).