5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide

C12H10N2O5S — CID 129320277

IUPAC5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide
SMILESCC1=CC=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)S1(=O)=O
InChIInChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15)
InChIKeyMXFQBXHKRHIMSO-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.75
Rot. Bonds3

About 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide

5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide (PubChem CID 129320277) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide
PubChem CID129320277
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide
SMILESCC1=CC=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)S1(=O)=O
InChIInChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15)
InChIKeyMXFQBXHKRHIMSO-UHFFFAOYSA-N
XLogP1.75
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
6-(methylamino)-N-(4-nitrophenyl)pyridine-2-carboxamide
CID 62239792
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide (CID 129320277) is 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide is CC1=CC=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)S1(=O)=O.
What is the InChIKey of 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide?
The InChIKey is MXFQBXHKRHIMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15).
What are the key properties of 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide?
5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide has a molecular weight of 294.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide is sourced from PubChem (CID 129320277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).