2-amino-6-nitro-1-benzothiophene-3-carbonitrile

C9H5N3O2S — CID 14122311

IUPAC2-amino-6-nitro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H5N3O2S/c10-4-7-6-2-1-5(12(13)14)3-8(6)15-9(7)11/h1-3H,11H2
InChIKeyQMOLZZMBUADGRJ-UHFFFAOYSA-N
MW219.23 g/mol
LogP2.26
Rot. Bonds1

About 2-amino-6-nitro-1-benzothiophene-3-carbonitrile

2-amino-6-nitro-1-benzothiophene-3-carbonitrile (PubChem CID 14122311) has the molecular formula C9H5N3O2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-amino-6-nitro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-nitro-1-benzothiophene-3-carbonitrile
PubChem CID14122311
Molecular FormulaC9H5N3O2S
Molecular Weight219.23 g/mol
Exact Mass219.01
IUPAC Name2-amino-6-nitro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H5N3O2S/c10-4-7-6-2-1-5(12(13)14)3-8(6)15-9(7)11/h1-3H,11H2
InChIKeyQMOLZZMBUADGRJ-UHFFFAOYSA-N
XLogP2.26
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
3,6-dinitroacridine-9-carbonitrile
CID 118429042
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
3-fluoro-7-nitrodibenzothiophene
CID 54152265
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
CID 71365576
7-nitrodibenzothiophen-1-ol
CID 67370482
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 166634282

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-nitro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-nitro-1-benzothiophene-3-carbonitrile (CID 14122311) is 2-amino-6-nitro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-nitro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-nitro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 2-amino-6-nitro-1-benzothiophene-3-carbonitrile?
The InChIKey is QMOLZZMBUADGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2S/c10-4-7-6-2-1-5(12(13)14)3-8(6)15-9(7)11/h1-3H,11H2.
What are the key properties of 2-amino-6-nitro-1-benzothiophene-3-carbonitrile?
2-amino-6-nitro-1-benzothiophene-3-carbonitrile has a molecular weight of 219.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-nitro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 14122311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).