1-isothiocyanato-3-nitrobenzene

C7H4N2O2S — CID 19050

IUPAC1-isothiocyanato-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(N=C=S)c1
InChIInChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChIKeyOEZXLKSZOAWNJU-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.33
Rot. Bonds2

About 1-isothiocyanato-3-nitrobenzene

1-isothiocyanato-3-nitrobenzene (PubChem CID 19050) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 1-isothiocyanato-3-nitrobenzene.

Molecular Properties

Compound Name1-isothiocyanato-3-nitrobenzene
PubChem CID19050
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name1-isothiocyanato-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(N=C=S)c1
InChIInChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChIKeyOEZXLKSZOAWNJU-UHFFFAOYSA-N
XLogP2.33
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-isothiocyanato-3-nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

Nitrobenzene
CID 7416
1,3-Dinitrobenzene
CID 7452
3-Nitroaniline
CID 7423
Dinitrofluorobenzene
CID 6264
1,3,5-Trinitrobenzene
CID 7434
2,4-Dinitroiodobenzene
CID 69730
4-Fluoro-3-nitroaniline
CID 67768
3,5-Dinitroaniline
CID 12068
5-Nitro-1,3-benzenediamine
CID 21134
Benzene, 1-isocyanato-4-nitro-
CID 66012
Nitrobenzene-d5
CID 123210
3-Iodo-5-nitroaniline
CID 25225

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-3-nitrobenzene?
The IUPAC name of 1-isothiocyanato-3-nitrobenzene (CID 19050) is 1-isothiocyanato-3-nitrobenzene.
What is the SMILES notation for 1-isothiocyanato-3-nitrobenzene?
The canonical SMILES for 1-isothiocyanato-3-nitrobenzene is O=[N+]([O-])c1cccc(N=C=S)c1.
What is the InChIKey of 1-isothiocyanato-3-nitrobenzene?
The InChIKey is OEZXLKSZOAWNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H.
What are the key properties of 1-isothiocyanato-3-nitrobenzene?
1-isothiocyanato-3-nitrobenzene has a molecular weight of 180.19 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-3-nitrobenzene is sourced from PubChem (CID 19050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).