2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide

C13H16N2O5 — CID 110461480

IUPAC2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCCC(CC)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H16N2O5/c1-3-8(4-2)13(16)14-9-5-11-12(20-7-19-11)6-10(9)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyXRKAZHDZRAMWGC-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.70
Rot. Bonds5

About 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide

2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide (PubChem CID 110461480) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
PubChem CID110461480
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCCC(CC)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H16N2O5/c1-3-8(4-2)13(16)14-9-5-11-12(20-7-19-11)6-10(9)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyXRKAZHDZRAMWGC-UHFFFAOYSA-N
XLogP2.70
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide (CID 110461480) is 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide is CCC(CC)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The InChIKey is XRKAZHDZRAMWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-8(4-2)13(16)14-9-5-11-12(20-7-19-11)6-10(9)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide has a molecular weight of 280.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 110461480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).