1-isocyanato-3-nitro-5-phenylsulfanylbenzene

C13H8N2O3S — CID 169355621

IUPAC1-isocyanato-3-nitro-5-phenylsulfanylbenzene
SMILESO=C=Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h1-8H
InChIKeyRLUHBEVHDWTDPH-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.71
Rot. Bonds4

About 1-isocyanato-3-nitro-5-phenylsulfanylbenzene

1-isocyanato-3-nitro-5-phenylsulfanylbenzene (PubChem CID 169355621) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-isocyanato-3-nitro-5-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-isocyanato-3-nitro-5-phenylsulfanylbenzene
PubChem CID169355621
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name1-isocyanato-3-nitro-5-phenylsulfanylbenzene
SMILESO=C=Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h1-8H
InChIKeyRLUHBEVHDWTDPH-UHFFFAOYSA-N
XLogP3.71
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-isocyanato-3-nitro-5-phenylsulfanylbenzene 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 1-isocyanato-3-nitro-5-phenylsulfanylbenzene?
The IUPAC name of 1-isocyanato-3-nitro-5-phenylsulfanylbenzene (CID 169355621) is 1-isocyanato-3-nitro-5-phenylsulfanylbenzene.
What is the SMILES notation for 1-isocyanato-3-nitro-5-phenylsulfanylbenzene?
The canonical SMILES for 1-isocyanato-3-nitro-5-phenylsulfanylbenzene is O=C=Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-isocyanato-3-nitro-5-phenylsulfanylbenzene?
The InChIKey is RLUHBEVHDWTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h1-8H.
What are the key properties of 1-isocyanato-3-nitro-5-phenylsulfanylbenzene?
1-isocyanato-3-nitro-5-phenylsulfanylbenzene has a molecular weight of 272.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-nitro-5-phenylsulfanylbenzene is sourced from PubChem (CID 169355621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).