3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline

C11H14N2O4S — CID 135078947

IUPAC3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCOc1ccc(N/C(=C\[N+](=O)[O-])SC)cc1OC
InChIInChI=1S/C11H14N2O4S/c1-16-9-5-4-8(6-10(9)17-2)12-11(18-3)7-13(14)15/h4-7,12H,1-3H3/b11-7+
InChIKeyMFISLHGVOVKLRE-YRNVUSSQSA-N
MW270.31 g/mol
LogP2.55
Rot. Bonds6

About 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline

3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline (PubChem CID 135078947) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
PubChem CID135078947
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCOc1ccc(N/C(=C\[N+](=O)[O-])SC)cc1OC
InChIInChI=1S/C11H14N2O4S/c1-16-9-5-4-8(6-10(9)17-2)12-11(18-3)7-13(14)15/h4-7,12H,1-3H3/b11-7+
InChIKeyMFISLHGVOVKLRE-YRNVUSSQSA-N
XLogP2.55
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline (CID 135078947) is 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline is COc1ccc(N/C(=C\[N+](=O)[O-])SC)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The InChIKey is MFISLHGVOVKLRE-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-16-9-5-4-8(6-10(9)17-2)12-11(18-3)7-13(14)15/h4-7,12H,1-3H3/b11-7+.
What are the key properties of 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline has a molecular weight of 270.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline is sourced from PubChem (CID 135078947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).