5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide

C13H16N2O6 — CID 79193845

IUPAC5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
SMILESO=C(CCCCO)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H16N2O6/c16-4-2-1-3-13(17)14-9-7-11-12(21-6-5-20-11)8-10(9)15(18)19/h7-8,16H,1-6H2,(H,14,17)
InChIKeyKOYMQCCYDYGRIU-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.47
Rot. Bonds6

About 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide

5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide (PubChem CID 79193845) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide.

Molecular Properties

Compound Name5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
PubChem CID79193845
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
SMILESO=C(CCCCO)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H16N2O6/c16-4-2-1-3-13(17)14-9-7-11-12(21-6-5-20-11)8-10(9)15(18)19/h7-8,16H,1-6H2,(H,14,17)
InChIKeyKOYMQCCYDYGRIU-UHFFFAOYSA-N
XLogP1.47
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-enylamino)acetamide
CID 79271026
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
CID 81251887
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The IUPAC name of 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide (CID 79193845) is 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide.
What is the SMILES notation for 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The canonical SMILES for 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide is O=C(CCCCO)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The InChIKey is KOYMQCCYDYGRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-4-2-1-3-13(17)14-9-7-11-12(21-6-5-20-11)8-10(9)15(18)19/h7-8,16H,1-6H2,(H,14,17).
What are the key properties of 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide has a molecular weight of 296.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide is sourced from PubChem (CID 79193845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).