1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide

C14H12N2O5S — CID 87568273

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
SMILESCS(=O)(=O)c1ccc(/C=[N+](/[O-])c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-22(20,21)13-8-7-11(14(9-13)16(18)19)10-15(17)12-5-3-2-4-6-12/h2-10H,1H3/b15-10+
InChIKeyPHQAODKZEHIRPQ-XNTDXEJSSA-N
MW320.33 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide

1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide (PubChem CID 87568273) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
PubChem CID87568273
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
SMILESCS(=O)(=O)c1ccc(/C=[N+](/[O-])c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-22(20,21)13-8-7-11(14(9-13)16(18)19)10-15(17)12-5-3-2-4-6-12/h2-10H,1H3/b15-10+
InChIKeyPHQAODKZEHIRPQ-XNTDXEJSSA-N
XLogP2.26
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide (CID 87568273) is 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide is CS(=O)(=O)c1ccc(/C=[N+](/[O-])c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide?
The InChIKey is PHQAODKZEHIRPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-22(20,21)13-8-7-11(14(9-13)16(18)19)10-15(17)12-5-3-2-4-6-12/h2-10H,1H3/b15-10+.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide?
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide has a molecular weight of 320.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide is sourced from PubChem (CID 87568273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).