2-(6-nitrooctan-3-yloxy)-N-phenylacetamide

C16H24N2O4 — CID 54231655

IUPAC2-(6-nitrooctan-3-yloxy)-N-phenylacetamide
SMILESCCC(CCC(CC)[N+](=O)[O-])OCC(=O)Nc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-3-14(18(20)21)10-11-15(4-2)22-12-16(19)17-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,17,19)
InChIKeyQJRYRVQZTBEREZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.26
Rot. Bonds10

About 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide

2-(6-nitrooctan-3-yloxy)-N-phenylacetamide (PubChem CID 54231655) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide.

Molecular Properties

Compound Name2-(6-nitrooctan-3-yloxy)-N-phenylacetamide
PubChem CID54231655
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-(6-nitrooctan-3-yloxy)-N-phenylacetamide
SMILESCCC(CCC(CC)[N+](=O)[O-])OCC(=O)Nc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-3-14(18(20)21)10-11-15(4-2)22-12-16(19)17-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,17,19)
InChIKeyQJRYRVQZTBEREZ-UHFFFAOYSA-N
XLogP3.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dimethylheptan-4-yloxy)-N-phenylacetamide
CID 176965604
phenyl 4-nitrohexanoate
CID 174696245
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
ethane;methane;N-phenylpropanamide
CID 159778408
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
(4R)-4-hydroxy-N-phenylhexanamide
CID 155936166
2-aminooxy-N-phenylacetamide
CID 68980997
ethyl acetate;2-nitro-N-phenylacetamide
CID 22005956
ethane;2-methoxy-N-phenylacetamide;yttrium
CID 159976159

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide?
The IUPAC name of 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide (CID 54231655) is 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide.
What is the SMILES notation for 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide?
The canonical SMILES for 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide is CCC(CCC(CC)[N+](=O)[O-])OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide?
The InChIKey is QJRYRVQZTBEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-14(18(20)21)10-11-15(4-2)22-12-16(19)17-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,17,19).
What are the key properties of 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide?
2-(6-nitrooctan-3-yloxy)-N-phenylacetamide has a molecular weight of 308.38 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitrooctan-3-yloxy)-N-phenylacetamide is sourced from PubChem (CID 54231655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).