1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene

C₉H₈N₂O₂S — CID 103110809

About 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene

1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene (PubChem CID 103110809) has the molecular formula C₉H₈N₂O₂S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene.

Molecular Properties

• Compound Name: 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
• PubChem CID: 103110809
• Molecular Formula: C₉H₈N₂O₂S
• Molecular Weight: 208.24 g/mol
• Exact Mass: 208.03
• IUPAC Name: 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
• SMILES: Cc1c(CN=C=S)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O2S/c1-7-8(5-10-6-14)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3
• InChIKey: REZZQTAYKIGPOM-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 55.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.24
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?

The IUPAC name of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene (CID 103110809) is 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene.

What is the SMILES notation for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?

The canonical SMILES for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene is Cc1c(CN=C=S)cccc1[N+](=O)[O-].

What is the InChIKey of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?

The InChIKey is REZZQTAYKIGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-7-8(5-10-6-14)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3.

What are the key properties of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?

1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene has a molecular weight of 208.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 103110809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103110809 — identifiers, structure, computed properties (public domain)

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