N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine

C10H12N2O5S — CID 131849888

IUPACN-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
SMILESCC(C(=NO)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C10H12N2O5S/c1-7(18(2,16)17)10(11-13)8-4-3-5-9(6-8)12(14)15/h3-7,13H,1-2H3
InChIKeyZIABITYANTYEFC-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.21
Rot. Bonds4

About N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine

N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine (PubChem CID 131849888) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
PubChem CID131849888
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC NameN-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
SMILESCC(C(=NO)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C10H12N2O5S/c1-7(18(2,16)17)10(11-13)8-4-3-5-9(6-8)12(14)15/h3-7,13H,1-2H3
InChIKeyZIABITYANTYEFC-UHFFFAOYSA-N
XLogP1.21
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 102550889
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
CID 142269651
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
CID 122208395
CID 174796132
CID 174796132
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
CID 10829426
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 6538181
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
1-(3-nitrophenyl)ethenol
CID 12600881

Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The IUPAC name of N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine (CID 131849888) is N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine.
What is the SMILES notation for N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The canonical SMILES for N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine is CC(C(=NO)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The InChIKey is ZIABITYANTYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-7(18(2,16)17)10(11-13)8-4-3-5-9(6-8)12(14)15/h3-7,13H,1-2H3.
What are the key properties of N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine has a molecular weight of 272.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine is sourced from PubChem (CID 131849888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).