(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine

C9H10BrNO3S — CID 164665940

IUPAC(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine
SMILESCc1c(S(C)(=O)=O)ccc(Br)c1/C=N/O
InChIInChI=1S/C9H10BrNO3S/c1-6-7(5-11-12)8(10)3-4-9(6)15(2,13)14/h3-5,12H,1-2H3/b11-5+
InChIKeyMHDHDYOBFDPVBG-VZUCSPMQSA-N
MW292.15 g/mol
LogP1.97
Rot. Bonds2

About (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine

(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine (PubChem CID 164665940) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine
PubChem CID164665940
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine
SMILESCc1c(S(C)(=O)=O)ccc(Br)c1/C=N/O
InChIInChI=1S/C9H10BrNO3S/c1-6-7(5-11-12)8(10)3-4-9(6)15(2,13)14/h3-5,12H,1-2H3/b11-5+
InChIKeyMHDHDYOBFDPVBG-VZUCSPMQSA-N
XLogP1.97
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine (CID 164665940) is (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine is Cc1c(S(C)(=O)=O)ccc(Br)c1/C=N/O.
What is the InChIKey of (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine?
The InChIKey is MHDHDYOBFDPVBG-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-6-7(5-11-12)8(10)3-4-9(6)15(2,13)14/h3-5,12H,1-2H3/b11-5+.
What are the key properties of (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine?
(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine has a molecular weight of 292.15 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 164665940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).