4-methyl-2-nitro-3-thiocyanatobenzoate

C9H5N2O4S- — CID 171981423

IUPAC4-methyl-2-nitro-3-thiocyanatobenzoate
SMILESCc1ccc(C(=O)[O-])c([N+](=O)[O-])c1SC#N
InChIInChI=1S/C9H6N2O4S/c1-5-2-3-6(9(12)13)7(11(14)15)8(5)16-4-10/h2-3H,1H3,(H,12,13)/p-1
InChIKeyXQXFFZYFSFPSOU-UHFFFAOYSA-M
MW237.22 g/mol
LogP0.84
Rot. Bonds3

About 4-methyl-2-nitro-3-thiocyanatobenzoate

4-methyl-2-nitro-3-thiocyanatobenzoate (PubChem CID 171981423) has the molecular formula C9H5N2O4S- and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-methyl-2-nitro-3-thiocyanatobenzoate.

Molecular Properties

Compound Name4-methyl-2-nitro-3-thiocyanatobenzoate
PubChem CID171981423
Molecular FormulaC9H5N2O4S-
Molecular Weight237.22 g/mol
Exact Mass237.00
IUPAC Name4-methyl-2-nitro-3-thiocyanatobenzoate
SMILESCc1ccc(C(=O)[O-])c([N+](=O)[O-])c1SC#N
InChIInChI=1S/C9H6N2O4S/c1-5-2-3-6(9(12)13)7(11(14)15)8(5)16-4-10/h2-3H,1H3,(H,12,13)/p-1
InChIKeyXQXFFZYFSFPSOU-UHFFFAOYSA-M
XLogP0.84
TPSA107.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 4-methyl-2-nitro-3-thiocyanatobenzoate?
The IUPAC name of 4-methyl-2-nitro-3-thiocyanatobenzoate (CID 171981423) is 4-methyl-2-nitro-3-thiocyanatobenzoate.
What is the SMILES notation for 4-methyl-2-nitro-3-thiocyanatobenzoate?
The canonical SMILES for 4-methyl-2-nitro-3-thiocyanatobenzoate is Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1SC#N.
What is the InChIKey of 4-methyl-2-nitro-3-thiocyanatobenzoate?
The InChIKey is XQXFFZYFSFPSOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6N2O4S/c1-5-2-3-6(9(12)13)7(11(14)15)8(5)16-4-10/h2-3H,1H3,(H,12,13)/p-1.
What are the key properties of 4-methyl-2-nitro-3-thiocyanatobenzoate?
4-methyl-2-nitro-3-thiocyanatobenzoate has a molecular weight of 237.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-3-thiocyanatobenzoate is sourced from PubChem (CID 171981423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).