2,4-dinitro-N-(1-phenylpropyl)benzamide

C16H15N3O5 — CID 4279338

IUPAC2,4-dinitro-N-(1-phenylpropyl)benzamide
SMILESCCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O5/c1-2-14(11-6-4-3-5-7-11)17-16(20)13-9-8-12(18(21)22)10-15(13)19(23)24/h3-10,14H,2H2,1H3,(H,17,20)
InChIKeyRVQQMVADDVGFHT-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.38
Rot. Bonds6

About 2,4-dinitro-N-(1-phenylpropyl)benzamide

2,4-dinitro-N-(1-phenylpropyl)benzamide (PubChem CID 4279338) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2,4-dinitro-N-(1-phenylpropyl)benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-(1-phenylpropyl)benzamide
PubChem CID4279338
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2,4-dinitro-N-(1-phenylpropyl)benzamide
SMILESCCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O5/c1-2-14(11-6-4-3-5-7-11)17-16(20)13-9-8-12(18(21)22)10-15(13)19(23)24/h3-10,14H,2H2,1H3,(H,17,20)
InChIKeyRVQQMVADDVGFHT-UHFFFAOYSA-N
XLogP3.38
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(1-phenylpropyl)benzamide?
The IUPAC name of 2,4-dinitro-N-(1-phenylpropyl)benzamide (CID 4279338) is 2,4-dinitro-N-(1-phenylpropyl)benzamide.
What is the SMILES notation for 2,4-dinitro-N-(1-phenylpropyl)benzamide?
The canonical SMILES for 2,4-dinitro-N-(1-phenylpropyl)benzamide is CCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2,4-dinitro-N-(1-phenylpropyl)benzamide?
The InChIKey is RVQQMVADDVGFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-2-14(11-6-4-3-5-7-11)17-16(20)13-9-8-12(18(21)22)10-15(13)19(23)24/h3-10,14H,2H2,1H3,(H,17,20).
What are the key properties of 2,4-dinitro-N-(1-phenylpropyl)benzamide?
2,4-dinitro-N-(1-phenylpropyl)benzamide has a molecular weight of 329.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(1-phenylpropyl)benzamide is sourced from PubChem (CID 4279338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).