3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile

C12H13N3O4S — CID 104713688

IUPAC3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C12H13N3O4S/c13-7-9-3-4-12(15(16)17)11(6-9)14-10-2-1-5-20(18,19)8-10/h3-4,6,10,14H,1-2,5,8H2
InChIKeyIRBCPBZSOJCQHI-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.46
Rot. Bonds3

About 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile

3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile (PubChem CID 104713688) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
PubChem CID104713688
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C12H13N3O4S/c13-7-9-3-4-12(15(16)17)11(6-9)14-10-2-1-5-20(18,19)8-10/h3-4,6,10,14H,1-2,5,8H2
InChIKeyIRBCPBZSOJCQHI-UHFFFAOYSA-N
XLogP1.46
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471684
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103471174
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
CID 104713856
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
CID 104713705
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile (CID 104713688) is 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile?
The InChIKey is IRBCPBZSOJCQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-7-9-3-4-12(15(16)17)11(6-9)14-10-2-1-5-20(18,19)8-10/h3-4,6,10,14H,1-2,5,8H2.
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile?
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile has a molecular weight of 295.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).