2-bromo-5-nitro-1-benzothiophen-6-amine

C8H5BrN2O2S — CID 130805152

IUPAC2-bromo-5-nitro-1-benzothiophen-6-amine
SMILESNc1cc2sc(Br)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O2S/c9-8-2-4-1-6(11(12)13)5(10)3-7(4)14-8/h1-3H,10H2
InChIKeyRSMNOBSTAQLBKA-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.15
Rot. Bonds1

About 2-bromo-5-nitro-1-benzothiophen-6-amine

2-bromo-5-nitro-1-benzothiophen-6-amine (PubChem CID 130805152) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-bromo-5-nitro-1-benzothiophen-6-amine.

Molecular Properties

Compound Name2-bromo-5-nitro-1-benzothiophen-6-amine
PubChem CID130805152
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name2-bromo-5-nitro-1-benzothiophen-6-amine
SMILESNc1cc2sc(Br)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O2S/c9-8-2-4-1-6(11(12)13)5(10)3-7(4)14-8/h1-3H,10H2
InChIKeyRSMNOBSTAQLBKA-UHFFFAOYSA-N
XLogP3.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.15
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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Related Compounds

2,8-dinitrodibenzothiophene-3,7-diamine
CID 88898497
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
CID 171374336
2,6-dibromothieno[3,2-f][1]benzothiole
CID 91659146
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
5-bromo-2-nitroaniline;methane
CID 139511978
6-chloro-2-iodo-5-nitro-1-benzothiophene
CID 131001336
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
6-chloro-2-nitro-1-benzothiophen-5-amine
CID 130792093
6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 118311416
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-1-benzothiophen-6-amine?
The IUPAC name of 2-bromo-5-nitro-1-benzothiophen-6-amine (CID 130805152) is 2-bromo-5-nitro-1-benzothiophen-6-amine.
What is the SMILES notation for 2-bromo-5-nitro-1-benzothiophen-6-amine?
The canonical SMILES for 2-bromo-5-nitro-1-benzothiophen-6-amine is Nc1cc2sc(Br)cc2cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-nitro-1-benzothiophen-6-amine?
The InChIKey is RSMNOBSTAQLBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c9-8-2-4-1-6(11(12)13)5(10)3-7(4)14-8/h1-3H,10H2.
What are the key properties of 2-bromo-5-nitro-1-benzothiophen-6-amine?
2-bromo-5-nitro-1-benzothiophen-6-amine has a molecular weight of 273.11 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-1-benzothiophen-6-amine is sourced from PubChem (CID 130805152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).