N-(2-methylpropyl)-3,5-dinitrobenzamide

C11H13N3O5 — CID 3113354

IUPACN-(2-methylpropyl)-3,5-dinitrobenzamide
SMILESCC(C)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-7(2)6-12-11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKeyUMWOXYJRLFRVOH-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.89
Rot. Bonds5

About N-(2-methylpropyl)-3,5-dinitrobenzamide

N-(2-methylpropyl)-3,5-dinitrobenzamide (PubChem CID 3113354) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is N-(2-methylpropyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3,5-dinitrobenzamide
PubChem CID3113354
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC NameN-(2-methylpropyl)-3,5-dinitrobenzamide
SMILESCC(C)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-7(2)6-12-11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKeyUMWOXYJRLFRVOH-UHFFFAOYSA-N
XLogP1.89
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.89
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 N-(2-methylpropyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2-methylpropyl)-3,5-dinitrobenzamide (CID 3113354) is N-(2-methylpropyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-methylpropyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-methylpropyl)-3,5-dinitrobenzamide is CC(C)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylpropyl)-3,5-dinitrobenzamide?
The InChIKey is UMWOXYJRLFRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-7(2)6-12-11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-5,7H,6H2,1-2H3,(H,12,15).
What are the key properties of N-(2-methylpropyl)-3,5-dinitrobenzamide?
N-(2-methylpropyl)-3,5-dinitrobenzamide has a molecular weight of 267.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3113354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).