(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine

C9H10N2O5S — CID 102550829

IUPAC(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
SMILESCS(=O)(=O)C/C(=N/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c1-17(15,16)6-9(10-12)7-2-4-8(5-3-7)11(13)14/h2-5,12H,6H2,1H3/b10-9-
InChIKeyAGRIOIPBHUFORD-KTKRTIGZSA-N
MW258.25 g/mol
LogP0.82
Rot. Bonds4

About (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine

(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine (PubChem CID 102550829) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
PubChem CID102550829
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
SMILESCS(=O)(=O)C/C(=N/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c1-17(15,16)6-9(10-12)7-2-4-8(5-3-7)11(13)14/h2-5,12H,6H2,1H3/b10-9-
InChIKeyAGRIOIPBHUFORD-KTKRTIGZSA-N
XLogP0.82
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine (CID 102550829) is (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine is CS(=O)(=O)C/C(=N/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine?
The InChIKey is AGRIOIPBHUFORD-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H10N2O5S/c1-17(15,16)6-9(10-12)7-2-4-8(5-3-7)11(13)14/h2-5,12H,6H2,1H3/b10-9-.
What are the key properties of (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine?
(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine has a molecular weight of 258.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 102550829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).