2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide

C11H12N2O4S — CID 114234657

IUPAC2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3
InChIKeyZPJZQACLEAYLDA-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.59
Rot. Bonds5

About 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide

2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114234657) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114234657
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3
InChIKeyZPJZQACLEAYLDA-UHFFFAOYSA-N
XLogP1.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
N,N-dimethyl-2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467910
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
CID 10249406
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114234608

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide (CID 114234657) is 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide is CN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is ZPJZQACLEAYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3.
What are the key properties of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 268.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114234657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).