2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile

C14H13N3O2S — CID 115500249

IUPAC2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
SMILESCCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1cccs1
InChIInChI=1S/C14H13N3O2S/c1-2-12(14-4-3-7-20-14)16-11-5-6-13(17(18)19)10(8-11)9-15/h3-8,12,16H,2H2,1H3
InChIKeyKLPQKWAPDLVNMI-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.09
Rot. Bonds5

About 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile

2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile (PubChem CID 115500249) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
PubChem CID115500249
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
SMILESCCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1cccs1
InChIInChI=1S/C14H13N3O2S/c1-2-12(14-4-3-7-20-14)16-11-5-6-13(17(18)19)10(8-11)9-15/h3-8,12,16H,2H2,1H3
InChIKeyKLPQKWAPDLVNMI-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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

4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
3-(1-thiophen-2-ylpropylamino)pyridazine-4-carbonitrile
CID 80510343

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile (CID 115500249) is 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile is CCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1cccs1.
What is the InChIKey of 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile?
The InChIKey is KLPQKWAPDLVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-12(14-4-3-7-20-14)16-11-5-6-13(17(18)19)10(8-11)9-15/h3-8,12,16H,2H2,1H3.
What are the key properties of 2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile?
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 4.09, 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-2-ylpropylamino)benzonitrile is sourced from PubChem (CID 115500249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).