2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile

C15H15N3O2S — CID 43432184

IUPAC2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1cc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)s1
InChIInChI=1S/C15H15N3O2S/c1-9-6-14(11(3)21-9)10(2)17-15-5-4-13(18(19)20)7-12(15)8-16/h4-7,10,17H,1-3H3
InChIKeyZEIMUDGVUZRLFL-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.32
Rot. Bonds4

About 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile

2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile (PubChem CID 43432184) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
PubChem CID43432184
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1cc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)s1
InChIInChI=1S/C15H15N3O2S/c1-9-6-14(11(3)21-9)10(2)17-15-5-4-13(18(19)20)7-12(15)8-16/h4-7,10,17H,1-3H3
InChIKeyZEIMUDGVUZRLFL-UHFFFAOYSA-N
XLogP4.32
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.32
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-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile (CID 43432184) is 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile is Cc1cc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)c(C)s1.
What is the InChIKey of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is ZEIMUDGVUZRLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-6-14(11(3)21-9)10(2)17-15-5-4-13(18(19)20)7-12(15)8-16/h4-7,10,17H,1-3H3.
What are the key properties of 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile?
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 43432184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).