N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide

C22H16N2O6 — CID 5297900

IUPACN-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6/c25-21(14-5-2-1-3-6-14)17-12-19-20(30-10-9-29-19)13-18(17)23-22(26)15-7-4-8-16(11-15)24(27)28/h1-8,11-13H,9-10H2,(H,23,26)
InChIKeySBRKSEIOFXGTAF-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.85
Rot. Bonds5

About N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide

N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide (PubChem CID 5297900) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
PubChem CID5297900
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC NameN-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6/c25-21(14-5-2-1-3-6-14)17-12-19-20(30-10-9-29-19)13-18(17)23-22(26)15-7-4-8-16(11-15)24(27)28/h1-8,11-13H,9-10H2,(H,23,26)
InChIKeySBRKSEIOFXGTAF-UHFFFAOYSA-N
XLogP3.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.85
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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Related Compounds

N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 1242167
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzamide
CID 17018288
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948

Frequently Asked Questions

What is the IUPAC name of N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide?
The IUPAC name of N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide (CID 5297900) is N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide?
The canonical SMILES for N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide is O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide?
The InChIKey is SBRKSEIOFXGTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-21(14-5-2-1-3-6-14)17-12-19-20(30-10-9-29-19)13-18(17)23-22(26)15-7-4-8-16(11-15)24(27)28/h1-8,11-13H,9-10H2,(H,23,26).
What are the key properties of N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide?
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide has a molecular weight of 404.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide is sourced from PubChem (CID 5297900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).