2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile

C14H13N3O2S — CID 84817252

IUPAC2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile
SMILESCC(NC(C#N)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-10(11-5-3-2-4-6-11)16-12(9-15)13-7-8-14(20-13)17(18)19/h2-8,10,12,16H,1H3
InChIKeyUXVVMVSUDWEPDJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.57
Rot. Bonds5

About 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile

2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile (PubChem CID 84817252) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile
PubChem CID84817252
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile
SMILESCC(NC(C#N)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-10(11-5-3-2-4-6-11)16-12(9-15)13-7-8-14(20-13)17(18)19/h2-8,10,12,16H,1H3
InChIKeyUXVVMVSUDWEPDJ-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-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
(2R)-2-(2-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 10545906
2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
CID 11845550
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
2-(1-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 84817250
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
(2S)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanenitrile
CID 101095411

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile (CID 84817252) is 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile is CC(NC(C#N)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile?
The InChIKey is UXVVMVSUDWEPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(11-5-3-2-4-6-11)16-12(9-15)13-7-8-14(20-13)17(18)19/h2-8,10,12,16H,1H3.
What are the key properties of 2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile?
2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile 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-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile is sourced from PubChem (CID 84817252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).