3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide

C12H13N3O6 — CID 510160

IUPAC3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c16-12(13-7-11-2-1-3-21-11)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,1-3,7H2,(H,13,16)
InChIKeyQAEHFUQRAUYYJY-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.41
Rot. Bonds5

About 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide

3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 510160) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID510160
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c16-12(13-7-11-2-1-3-21-11)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,1-3,7H2,(H,13,16)
InChIKeyQAEHFUQRAUYYJY-UHFFFAOYSA-N
XLogP1.41
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide (CID 510160) is 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QAEHFUQRAUYYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-12(13-7-11-2-1-3-21-11)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,1-3,7H2,(H,13,16).
What are the key properties of 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 295.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 510160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).