N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide

C13H16N2O5 — CID 40691331

IUPACN-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
SMILESCCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-10(8-16)7-11(12)15(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17)
InChIKeyHXSTXVAAJHQEAO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.70
Rot. Bonds8

About N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide

N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide (PubChem CID 40691331) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
PubChem CID40691331
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC NameN-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
SMILESCCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-10(8-16)7-11(12)15(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17)
InChIKeyHXSTXVAAJHQEAO-UHFFFAOYSA-N
XLogP1.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.70
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

2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
CID 8641057
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-(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
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
CID 27457451
N-[(1R)-1-cyclopropylethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640967
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641009

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide (CID 40691331) is N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide is CCCCNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide?
The InChIKey is HXSTXVAAJHQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-10(8-16)7-11(12)15(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17).
What are the key properties of N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide?
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide has a molecular weight of 280.28 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 40691331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).