3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile

C17H16N4O4 — CID 54790474

IUPAC3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
SMILESN#CCCN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c18-10-4-11-19(12-9-14-5-2-1-3-6-14)16-8-7-15(20(22)23)13-17(16)21(24)25/h1-3,5-8,13H,4,9,11-12H2
InChIKeyLBCHCZWKUWTVRY-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.47
Rot. Bonds8

About 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile

3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile (PubChem CID 54790474) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
PubChem CID54790474
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
SMILESN#CCCN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c18-10-4-11-19(12-9-14-5-2-1-3-6-14)16-8-7-15(20(22)23)13-17(16)21(24)25/h1-3,5-8,13H,4,9,11-12H2
InChIKeyLBCHCZWKUWTVRY-UHFFFAOYSA-N
XLogP3.47
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile?
The IUPAC name of 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile (CID 54790474) is 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile is N#CCCN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile?
The InChIKey is LBCHCZWKUWTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c18-10-4-11-19(12-9-14-5-2-1-3-6-14)16-8-7-15(20(22)23)13-17(16)21(24)25/h1-3,5-8,13H,4,9,11-12H2.
What are the key properties of 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile?
3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile has a molecular weight of 340.34 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile is sourced from PubChem (CID 54790474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).