5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide

C13H17N3O5 — CID 82850116

IUPAC5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
SMILESCC(N)CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-8(14)3-2-4-13(17)15-9-5-11-12(21-7-20-11)6-10(9)16(18)19/h5-6,8H,2-4,7,14H2,1H3,(H,15,17)
InChIKeyCAPMYKMVDLKGSC-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.78
Rot. Bonds6

About 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide

5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide (PubChem CID 82850116) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide.

Molecular Properties

Compound Name5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
PubChem CID82850116
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
SMILESCC(N)CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-8(14)3-2-4-13(17)15-9-5-11-12(21-7-20-11)6-10(9)16(18)19/h5-6,8H,2-4,7,14H2,1H3,(H,15,17)
InChIKeyCAPMYKMVDLKGSC-UHFFFAOYSA-N
XLogP1.78
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.78
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

5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 18872557
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 120759452
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide?
The IUPAC name of 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide (CID 82850116) is 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide.
What is the SMILES notation for 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide?
The canonical SMILES for 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide is CC(N)CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide?
The InChIKey is CAPMYKMVDLKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(14)3-2-4-13(17)15-9-5-11-12(21-7-20-11)6-10(9)16(18)19/h5-6,8H,2-4,7,14H2,1H3,(H,15,17).
What are the key properties of 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide?
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide has a molecular weight of 295.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide is sourced from PubChem (CID 82850116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).