N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide

C17H16N2O6 — CID 122136614

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
SMILESO=C(NCc1cccc2c1OCCCO2)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H16N2O6/c20-14-9-11(5-6-13(14)19(22)23)17(21)18-10-12-3-1-4-15-16(12)25-8-2-7-24-15/h1,3-6,9,20H,2,7-8,10H2,(H,18,21)
InChIKeyQIFRBUVAQVABOD-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.39
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide (PubChem CID 122136614) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
PubChem CID122136614
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
SMILESO=C(NCc1cccc2c1OCCCO2)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H16N2O6/c20-14-9-11(5-6-13(14)19(22)23)17(21)18-10-12-3-1-4-15-16(12)25-8-2-7-24-15/h1,3-6,9,20H,2,7-8,10H2,(H,18,21)
InChIKeyQIFRBUVAQVABOD-UHFFFAOYSA-N
XLogP2.39
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide
CID 133385585
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide
CID 103722417
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126777115
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide (CID 122136614) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide is O=C(NCc1cccc2c1OCCCO2)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide?
The InChIKey is QIFRBUVAQVABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-14-9-11(5-6-13(14)19(22)23)17(21)18-10-12-3-1-4-15-16(12)25-8-2-7-24-15/h1,3-6,9,20H,2,7-8,10H2,(H,18,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide has a molecular weight of 344.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 122136614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).