2-(2,4-dinitrophenyl)-N,N-diethylacetamide

C12H15N3O5 — CID 4630300

IUPAC2-(2,4-dinitrophenyl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-3-13(4-2)12(16)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8H,3-4,7H2,1-2H3
InChIKeySSDDBKSPZJBYDY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.91
Rot. Bonds6

About 2-(2,4-dinitrophenyl)-N,N-diethylacetamide

2-(2,4-dinitrophenyl)-N,N-diethylacetamide (PubChem CID 4630300) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-N,N-diethylacetamide
PubChem CID4630300
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-(2,4-dinitrophenyl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-3-13(4-2)12(16)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8H,3-4,7H2,1-2H3
InChIKeySSDDBKSPZJBYDY-UHFFFAOYSA-N
XLogP1.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-N,N-diethylacetamide?
The IUPAC name of 2-(2,4-dinitrophenyl)-N,N-diethylacetamide (CID 4630300) is 2-(2,4-dinitrophenyl)-N,N-diethylacetamide.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-N,N-diethylacetamide?
The canonical SMILES for 2-(2,4-dinitrophenyl)-N,N-diethylacetamide is CCN(CC)C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)-N,N-diethylacetamide?
The InChIKey is SSDDBKSPZJBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-13(4-2)12(16)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(2,4-dinitrophenyl)-N,N-diethylacetamide?
2-(2,4-dinitrophenyl)-N,N-diethylacetamide has a molecular weight of 281.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-N,N-diethylacetamide is sourced from PubChem (CID 4630300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).