2-chloro-1-isothiocyanato-4-nitrosobenzene

C7H3ClN2OS — CID 174781388

IUPAC2-chloro-1-isothiocyanato-4-nitrosobenzene
SMILESO=Nc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C7H3ClN2OS/c8-6-3-5(10-11)1-2-7(6)9-4-12/h1-3H
InChIKeyHVZNJMJDQOQKET-UHFFFAOYSA-N
MW198.63 g/mol
LogP3.47
Rot. Bonds2

About 2-chloro-1-isothiocyanato-4-nitrosobenzene

2-chloro-1-isothiocyanato-4-nitrosobenzene (PubChem CID 174781388) has the molecular formula C7H3ClN2OS and a molecular weight of 198.63 g/mol. Its IUPAC name is 2-chloro-1-isothiocyanato-4-nitrosobenzene.

Molecular Properties

Compound Name2-chloro-1-isothiocyanato-4-nitrosobenzene
PubChem CID174781388
Molecular FormulaC7H3ClN2OS
Molecular Weight198.63 g/mol
Exact Mass197.97
IUPAC Name2-chloro-1-isothiocyanato-4-nitrosobenzene
SMILESO=Nc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C7H3ClN2OS/c8-6-3-5(10-11)1-2-7(6)9-4-12/h1-3H
InChIKeyHVZNJMJDQOQKET-UHFFFAOYSA-N
XLogP3.47
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isothiocyanato-4-nitrosobenzene?
The IUPAC name of 2-chloro-1-isothiocyanato-4-nitrosobenzene (CID 174781388) is 2-chloro-1-isothiocyanato-4-nitrosobenzene.
What is the SMILES notation for 2-chloro-1-isothiocyanato-4-nitrosobenzene?
The canonical SMILES for 2-chloro-1-isothiocyanato-4-nitrosobenzene is O=Nc1ccc(N=C=S)c(Cl)c1.
What is the InChIKey of 2-chloro-1-isothiocyanato-4-nitrosobenzene?
The InChIKey is HVZNJMJDQOQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2OS/c8-6-3-5(10-11)1-2-7(6)9-4-12/h1-3H.
What are the key properties of 2-chloro-1-isothiocyanato-4-nitrosobenzene?
2-chloro-1-isothiocyanato-4-nitrosobenzene has a molecular weight of 198.63 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isothiocyanato-4-nitrosobenzene is sourced from PubChem (CID 174781388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).