2-isothiocyanato-6-nitrosoaniline

C7H5N3OS — CID 89299474

IUPAC2-isothiocyanato-6-nitrosoaniline
SMILESNc1c(N=O)cccc1N=C=S
InChIInChI=1S/C7H5N3OS/c8-7-5(9-4-12)2-1-3-6(7)10-11/h1-3H,8H2
InChIKeyHDWFKFMHBQPGOG-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.40
Rot. Bonds2

About 2-isothiocyanato-6-nitrosoaniline

2-isothiocyanato-6-nitrosoaniline (PubChem CID 89299474) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-isothiocyanato-6-nitrosoaniline.

Molecular Properties

Compound Name2-isothiocyanato-6-nitrosoaniline
PubChem CID89299474
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name2-isothiocyanato-6-nitrosoaniline
SMILESNc1c(N=O)cccc1N=C=S
InChIInChI=1S/C7H5N3OS/c8-7-5(9-4-12)2-1-3-6(7)10-11/h1-3H,8H2
InChIKeyHDWFKFMHBQPGOG-UHFFFAOYSA-N
XLogP2.40
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-isothiocyanato-6-nitrosoaniline?
The IUPAC name of 2-isothiocyanato-6-nitrosoaniline (CID 89299474) is 2-isothiocyanato-6-nitrosoaniline.
What is the SMILES notation for 2-isothiocyanato-6-nitrosoaniline?
The canonical SMILES for 2-isothiocyanato-6-nitrosoaniline is Nc1c(N=O)cccc1N=C=S.
What is the InChIKey of 2-isothiocyanato-6-nitrosoaniline?
The InChIKey is HDWFKFMHBQPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c8-7-5(9-4-12)2-1-3-6(7)10-11/h1-3H,8H2.
What are the key properties of 2-isothiocyanato-6-nitrosoaniline?
2-isothiocyanato-6-nitrosoaniline has a molecular weight of 179.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-6-nitrosoaniline is sourced from PubChem (CID 89299474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).