2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

C14H13N3O2S — CID 115500233

IUPAC2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H13N3O2S/c1-10(6-11-4-5-20-9-11)16-13-2-3-14(17(18)19)12(7-13)8-15/h2-5,7,9-10,16H,6H2,1H3
InChIKeyHIZKBYAUMKETSI-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.57
Rot. Bonds5

About 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (PubChem CID 115500233) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
PubChem CID115500233
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H13N3O2S/c1-10(6-11-4-5-20-9-11)16-13-2-3-14(17(18)19)12(7-13)8-15/h2-5,7,9-10,16H,6H2,1H3
InChIKeyHIZKBYAUMKETSI-UHFFFAOYSA-N
XLogP3.57
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.57
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-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 107276079
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
2-chloro-6-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63540556
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (CID 115500233) is 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is CC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The InChIKey is HIZKBYAUMKETSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(6-11-4-5-20-9-11)16-13-2-3-14(17(18)19)12(7-13)8-15/h2-5,7,9-10,16H,6H2,1H3.
What are the key properties of 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 115500233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).