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

C11H14N2O5S — CID 102550889

IUPAC(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
SMILESCCS(=O)(=O)C(C)/C(=N/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-3-19(17,18)8(2)11(12-14)9-5-4-6-10(7-9)13(15)16/h4-8,14H,3H2,1-2H3/b12-11-
InChIKeyIDRYMFKXFDLSHK-QXMHVHEDSA-N
MW286.31 g/mol
LogP1.60
Rot. Bonds5

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

(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine (PubChem CID 102550889) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
PubChem CID102550889
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
SMILESCCS(=O)(=O)C(C)/C(=N/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-3-19(17,18)8(2)11(12-14)9-5-4-6-10(7-9)13(15)16/h4-8,14H,3H2,1-2H3/b12-11-
InChIKeyIDRYMFKXFDLSHK-QXMHVHEDSA-N
XLogP1.60
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.60
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

N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 131849888
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
CID 142269651
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 74340886
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
(NE)-N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 24874076
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
CID 102549908
CID 174796132
CID 174796132
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine (CID 102550889) is (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine is CCS(=O)(=O)C(C)/C(=N/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
The InChIKey is IDRYMFKXFDLSHK-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-3-19(17,18)8(2)11(12-14)9-5-4-6-10(7-9)13(15)16/h4-8,14H,3H2,1-2H3/b12-11-.
What are the key properties of (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine?
(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine has a molecular weight of 286.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine is sourced from PubChem (CID 102550889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).