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

C16H14N2O6 — CID 714125

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-22-13-4-2-10(8-12(13)18(20)21)16(19)17-11-3-5-14-15(9-11)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyMXEYTEXGHTXORX-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.63
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 714125) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide
PubChem CID714125
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-22-13-4-2-10(8-12(13)18(20)21)16(19)17-11-3-5-14-15(9-11)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyMXEYTEXGHTXORX-UHFFFAOYSA-N
XLogP2.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.63
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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide (CID 714125) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is MXEYTEXGHTXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-22-13-4-2-10(8-12(13)18(20)21)16(19)17-11-3-5-14-15(9-11)24-7-6-23-14/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)-4-methoxy-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 330.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 714125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).