N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide

C11H12N2O5 — CID 20617601

IUPACN-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-8(14)12-9-2-4-11(5-3-9)18-7-10(15)6-13(16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyLPNLNNSMSKHYOW-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.87
Rot. Bonds6

About N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide

N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide (PubChem CID 20617601) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
PubChem CID20617601
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC NameN-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-8(14)12-9-2-4-11(5-3-9)18-7-10(15)6-13(16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyLPNLNNSMSKHYOW-UHFFFAOYSA-N
XLogP0.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.87
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

N-[4-(2-oxopentoxy)phenyl]acetamide
CID 62041871
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
2-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
CID 20617578
2-nitro-N-(4-propoxyphenyl)acetamide
CID 174418161
N-[4-[2-(4-ethoxyphenoxy)acetyl]phenyl]acetamide
CID 2560779
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-(4-acetamidophenyl)-2-phenoxyacetamide
CID 675023

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide?
The IUPAC name of N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide (CID 20617601) is N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide?
The canonical SMILES for N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide is CC(=O)Nc1ccc(OCC(=O)C[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide?
The InChIKey is LPNLNNSMSKHYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8(14)12-9-2-4-11(5-3-9)18-7-10(15)6-13(16)17/h2-5H,6-7H2,1H3,(H,12,14).
What are the key properties of N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide?
N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide has a molecular weight of 252.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide is sourced from PubChem (CID 20617601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).