2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile

C14H13N3O2S — CID 43742440

IUPAC2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)s1
InChIInChI=1S/C14H13N3O2S/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3
InChIKeyVNIJQPKSINNYCR-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.01
Rot. Bonds4

About 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile

2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile (PubChem CID 43742440) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
PubChem CID43742440
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)s1
InChIInChI=1S/C14H13N3O2S/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3
InChIKeyVNIJQPKSINNYCR-UHFFFAOYSA-N
XLogP4.01
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 54.01
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-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile (CID 43742440) is 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)s1.
What is the InChIKey of 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is VNIJQPKSINNYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3.
What are the key properties of 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile?
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 287.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 43742440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).