N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide

C16H14N2O5 — CID 759615

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-10-8-11(2-4-13(10)18(20)21)16(19)17-12-3-5-14-15(9-12)23-7-6-22-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyOGKHAUXGSODLLI-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.93
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide (PubChem CID 759615) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide
PubChem CID759615
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-10-8-11(2-4-13(10)18(20)21)16(19)17-12-3-5-14-15(9-12)23-7-6-22-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyOGKHAUXGSODLLI-UHFFFAOYSA-N
XLogP2.93
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.93
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide (CID 759615) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is OGKHAUXGSODLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-8-11(2-4-13(10)18(20)21)16(19)17-12-3-5-14-15(9-12)23-7-6-22-14/h2-5,8-9H,6-7H2,1H3,(H,17,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 314.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).