1-nitrodibenzothiophen-2-amine

C12H8N2O2S — CID 121008332

IUPAC1-nitrodibenzothiophen-2-amine
SMILESNc1ccc2sc3ccccc3c2c1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O2S/c13-8-5-6-10-11(12(8)14(15)16)7-3-1-2-4-9(7)17-10/h1-6H,13H2
InChIKeyMGIUCDJDMYMTTK-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.54
Rot. Bonds1

About 1-nitrodibenzothiophen-2-amine

1-nitrodibenzothiophen-2-amine (PubChem CID 121008332) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-nitrodibenzothiophen-2-amine.

Molecular Properties

Compound Name1-nitrodibenzothiophen-2-amine
PubChem CID121008332
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name1-nitrodibenzothiophen-2-amine
SMILESNc1ccc2sc3ccccc3c2c1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O2S/c13-8-5-6-10-11(12(8)14(15)16)7-3-1-2-4-9(7)17-10/h1-6H,13H2
InChIKeyMGIUCDJDMYMTTK-UHFFFAOYSA-N
XLogP3.54
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-nitrodibenzothiophen-2-amine?
The IUPAC name of 1-nitrodibenzothiophen-2-amine (CID 121008332) is 1-nitrodibenzothiophen-2-amine.
What is the SMILES notation for 1-nitrodibenzothiophen-2-amine?
The canonical SMILES for 1-nitrodibenzothiophen-2-amine is Nc1ccc2sc3ccccc3c2c1[N+](=O)[O-].
What is the InChIKey of 1-nitrodibenzothiophen-2-amine?
The InChIKey is MGIUCDJDMYMTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c13-8-5-6-10-11(12(8)14(15)16)7-3-1-2-4-9(7)17-10/h1-6H,13H2.
What are the key properties of 1-nitrodibenzothiophen-2-amine?
1-nitrodibenzothiophen-2-amine has a molecular weight of 244.28 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrodibenzothiophen-2-amine is sourced from PubChem (CID 121008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).