2-nitro-3H-1-benzothiophen-2-amine

C8H8N2O2S — CID 139632771

IUPAC2-nitro-3H-1-benzothiophen-2-amine
SMILESNC1([N+](=O)[O-])Cc2ccccc2S1
InChIInChI=1S/C8H8N2O2S/c9-8(10(11)12)5-6-3-1-2-4-7(6)13-8/h1-4H,5,9H2
InChIKeyYJRRPINYGMHXDR-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.22
Rot. Bonds1

About 2-nitro-3H-1-benzothiophen-2-amine

2-nitro-3H-1-benzothiophen-2-amine (PubChem CID 139632771) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-nitro-3H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name2-nitro-3H-1-benzothiophen-2-amine
PubChem CID139632771
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-nitro-3H-1-benzothiophen-2-amine
SMILESNC1([N+](=O)[O-])Cc2ccccc2S1
InChIInChI=1S/C8H8N2O2S/c9-8(10(11)12)5-6-3-1-2-4-7(6)13-8/h1-4H,5,9H2
InChIKeyYJRRPINYGMHXDR-UHFFFAOYSA-N
XLogP1.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dinitro-3H-thiophen-2-amine
CID 21115344
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
1-nitrospiro[3H-indole-2,2'-thiochromene]
CID 57052720
spiro[4H-2,1-benzoxathiine-3,3'-oxetane]-2',4'-dione
CID 150136371
2-nitro-9H-thioxanthen-1-amine
CID 88501015
2-N'-iodo-1,3-dihydroindene-2,2-diamine
CID 142173219
nitric acid;1,2,3,4-tetrahydronaphthalene
CID 21399469
2-methoxy-2-nitro-1,3-dihydroindole
CID 91275981
4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
CID 88502403
2-amino-2-(4-chlorophenyl)-3,5-dihydro-1,5-benzothiazepin-4-one;hydrobromide
CID 70398091
(1-nitro-2,3-dihydroinden-1-yl)methanol
CID 10774145
2-thiophen-3-yl-1,3-dihydroinden-2-amine
CID 65099342

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3H-1-benzothiophen-2-amine?
The IUPAC name of 2-nitro-3H-1-benzothiophen-2-amine (CID 139632771) is 2-nitro-3H-1-benzothiophen-2-amine.
What is the SMILES notation for 2-nitro-3H-1-benzothiophen-2-amine?
The canonical SMILES for 2-nitro-3H-1-benzothiophen-2-amine is NC1([N+](=O)[O-])Cc2ccccc2S1.
What is the InChIKey of 2-nitro-3H-1-benzothiophen-2-amine?
The InChIKey is YJRRPINYGMHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-8(10(11)12)5-6-3-1-2-4-7(6)13-8/h1-4H,5,9H2.
What are the key properties of 2-nitro-3H-1-benzothiophen-2-amine?
2-nitro-3H-1-benzothiophen-2-amine has a molecular weight of 196.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3H-1-benzothiophen-2-amine is sourced from PubChem (CID 139632771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).