3-amino-5-nitro-1-benzothiophen-7-ol

C8H6N2O3S — CID 130816692

IUPAC3-amino-5-nitro-1-benzothiophen-7-ol
SMILESNc1csc2c(O)cc([N+](=O)[O-])cc12
InChIInChI=1S/C8H6N2O3S/c9-6-3-14-8-5(6)1-4(10(12)13)2-7(8)11/h1-3,11H,9H2
InChIKeyKYBKHCUJFRJTPH-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.10
Rot. Bonds1

About 3-amino-5-nitro-1-benzothiophen-7-ol

3-amino-5-nitro-1-benzothiophen-7-ol (PubChem CID 130816692) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-amino-5-nitro-1-benzothiophen-7-ol.

Molecular Properties

Compound Name3-amino-5-nitro-1-benzothiophen-7-ol
PubChem CID130816692
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-amino-5-nitro-1-benzothiophen-7-ol
SMILESNc1csc2c(O)cc([N+](=O)[O-])cc12
InChIInChI=1S/C8H6N2O3S/c9-6-3-14-8-5(6)1-4(10(12)13)2-7(8)11/h1-3,11H,9H2
InChIKeyKYBKHCUJFRJTPH-UHFFFAOYSA-N
XLogP2.10
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nitrobenzene-1,2,3-triol
CID 19910425
2,5-dinitrobenzene-1,3-diol
CID 89183388
CID 45157719
CID 45157719
3-chloro-6-nitro-1-benzothiophen-4-amine
CID 130877244
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
tris(3,5-dinitrophenol);samarium
CID 10818480
N-(5-hydroxy-7-nitronaphthalen-1-yl)acetamide
CID 163233093
3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
CID 59594855
3-nitrothiophene-2,4-diamine
CID 154427644
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
CID 101305477
2-amino-4-nitrophenol;ethanol
CID 174857010
2-amino-6-chloro-4-nitrobenzoic acid
CID 130744203

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-nitro-1-benzothiophen-7-ol?
The IUPAC name of 3-amino-5-nitro-1-benzothiophen-7-ol (CID 130816692) is 3-amino-5-nitro-1-benzothiophen-7-ol.
What is the SMILES notation for 3-amino-5-nitro-1-benzothiophen-7-ol?
The canonical SMILES for 3-amino-5-nitro-1-benzothiophen-7-ol is Nc1csc2c(O)cc([N+](=O)[O-])cc12.
What is the InChIKey of 3-amino-5-nitro-1-benzothiophen-7-ol?
The InChIKey is KYBKHCUJFRJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c9-6-3-14-8-5(6)1-4(10(12)13)2-7(8)11/h1-3,11H,9H2.
What are the key properties of 3-amino-5-nitro-1-benzothiophen-7-ol?
3-amino-5-nitro-1-benzothiophen-7-ol has a molecular weight of 210.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-nitro-1-benzothiophen-7-ol is sourced from PubChem (CID 130816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).