2-(2,4-dinitroanilino)-3-phenylpropanamide

C15H14N4O5 — CID 4658564

IUPAC2-(2,4-dinitroanilino)-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O5/c16-15(20)13(8-10-4-2-1-3-5-10)17-12-7-6-11(18(21)22)9-14(12)19(23)24/h1-7,9,13,17H,8H2,(H2,16,20)
InChIKeyKJWGOWILGLMYJU-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.01
Rot. Bonds7

About 2-(2,4-dinitroanilino)-3-phenylpropanamide

2-(2,4-dinitroanilino)-3-phenylpropanamide (PubChem CID 4658564) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-3-phenylpropanamide
PubChem CID4658564
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name2-(2,4-dinitroanilino)-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O5/c16-15(20)13(8-10-4-2-1-3-5-10)17-12-7-6-11(18(21)22)9-14(12)19(23)24/h1-7,9,13,17H,8H2,(H2,16,20)
InChIKeyKJWGOWILGLMYJU-UHFFFAOYSA-N
XLogP2.01
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-3-phenylpropanamide?
The IUPAC name of 2-(2,4-dinitroanilino)-3-phenylpropanamide (CID 4658564) is 2-(2,4-dinitroanilino)-3-phenylpropanamide.
What is the SMILES notation for 2-(2,4-dinitroanilino)-3-phenylpropanamide?
The canonical SMILES for 2-(2,4-dinitroanilino)-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)-3-phenylpropanamide?
The InChIKey is KJWGOWILGLMYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c16-15(20)13(8-10-4-2-1-3-5-10)17-12-7-6-11(18(21)22)9-14(12)19(23)24/h1-7,9,13,17H,8H2,(H2,16,20).
What are the key properties of 2-(2,4-dinitroanilino)-3-phenylpropanamide?
2-(2,4-dinitroanilino)-3-phenylpropanamide has a molecular weight of 330.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-3-phenylpropanamide is sourced from PubChem (CID 4658564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).