2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide

C15H20N2O5 — CID 8641057

IUPAC2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
SMILESCCCCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-2-3-4-5-8-16-15(19)11-22-14-7-6-12(10-18)9-13(14)17(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,19)
InChIKeyXOBINIZECSQTSD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.48
Rot. Bonds10

About 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide

2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide (PubChem CID 8641057) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
PubChem CID8641057
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
SMILESCCCCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-2-3-4-5-8-16-15(19)11-22-14-7-6-12(10-18)9-13(14)17(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,19)
InChIKeyXOBINIZECSQTSD-UHFFFAOYSA-N
XLogP2.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8641036
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
3-nitro-4-propoxybenzaldehyde
CID 28690176
N-[(2-fluorophenyl)methyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641124
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
N-[(1R)-1-cyclopropylethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640967
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide (CID 8641057) is 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide is CCCCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide?
The InChIKey is XOBINIZECSQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-2-3-4-5-8-16-15(19)11-22-14-7-6-12(10-18)9-13(14)17(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,19).
What are the key properties of 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide?
2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide has a molecular weight of 308.33 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide is sourced from PubChem (CID 8641057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).