1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide

C10H13N3O4S — CID 87606058

IUPAC1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide
SMILESCc1c(NC(=O)S(C)(C)N=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c1-7-8(5-4-6-9(7)13(16)17)11-10(14)18(2,3)12-15/h4-6H,1-3H3,(H,11,14)
InChIKeyJXOSDOIAZRSSKZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.18
Rot. Bonds3

About 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide

1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide (PubChem CID 87606058) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide.

Molecular Properties

Compound Name1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide
PubChem CID87606058
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide
SMILESCc1c(NC(=O)S(C)(C)N=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c1-7-8(5-4-6-9(7)13(16)17)11-10(14)18(2,3)12-15/h4-6H,1-3H3,(H,11,14)
InChIKeyJXOSDOIAZRSSKZ-UHFFFAOYSA-N
XLogP3.18
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.18
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 22416531
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CID 100709194
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
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CID 133251735
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309

Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide?
The IUPAC name of 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide (CID 87606058) is 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide.
What is the SMILES notation for 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide?
The canonical SMILES for 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide is Cc1c(NC(=O)S(C)(C)N=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide?
The InChIKey is JXOSDOIAZRSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-7-8(5-4-6-9(7)13(16)17)11-10(14)18(2,3)12-15/h4-6H,1-3H3,(H,11,14).
What are the key properties of 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide?
1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide has a molecular weight of 271.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(nitroso)-λ4-sulfanyl]-N-(2-methyl-3-nitrophenyl)formamide is sourced from PubChem (CID 87606058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).