N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide

C14H9N3O7 — CID 2171068

IUPACN-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O7/c18-14(15-8-1-4-12-13(5-8)24-7-23-12)10-3-2-9(16(19)20)6-11(10)17(21)22/h1-6H,7H2,(H,15,18)
InChIKeyDFRTUMLTBXPLQI-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.48
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide

N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide (PubChem CID 2171068) has the molecular formula C14H9N3O7 and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide
PubChem CID2171068
Molecular FormulaC14H9N3O7
Molecular Weight331.24 g/mol
Exact Mass331.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O7/c18-14(15-8-1-4-12-13(5-8)24-7-23-12)10-3-2-9(16(19)20)6-11(10)17(21)22/h1-6H,7H2,(H,15,18)
InChIKeyDFRTUMLTBXPLQI-UHFFFAOYSA-N
XLogP2.48
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide (CID 2171068) is N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide?
The InChIKey is DFRTUMLTBXPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O7/c18-14(15-8-1-4-12-13(5-8)24-7-23-12)10-3-2-9(16(19)20)6-11(10)17(21)22/h1-6H,7H2,(H,15,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide?
N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide has a molecular weight of 331.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2,4-dinitrobenzamide is sourced from PubChem (CID 2171068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).