3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline

C10H12N2O3S — CID 118726424

IUPAC3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCOc1cccc(N/C(=C\[N+](=O)[O-])SC)c1
InChIInChI=1S/C10H12N2O3S/c1-15-9-5-3-4-8(6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7+
InChIKeyXDURHVLUXHGKBV-JXMROGBWSA-N
MW240.28 g/mol
LogP2.55
Rot. Bonds5

About 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline

3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline (PubChem CID 118726424) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
PubChem CID118726424
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCOc1cccc(N/C(=C\[N+](=O)[O-])SC)c1
InChIInChI=1S/C10H12N2O3S/c1-15-9-5-3-4-8(6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7+
InChIKeyXDURHVLUXHGKBV-JXMROGBWSA-N
XLogP2.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The IUPAC name of 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline (CID 118726424) is 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline.
What is the SMILES notation for 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The canonical SMILES for 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline is COc1cccc(N/C(=C\[N+](=O)[O-])SC)c1.
What is the InChIKey of 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
The InChIKey is XDURHVLUXHGKBV-JXMROGBWSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-15-9-5-3-4-8(6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7+.
What are the key properties of 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline?
3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline has a molecular weight of 240.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline is sourced from PubChem (CID 118726424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).