2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide

C13H15ClN2O5 — CID 78924749

IUPAC2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)NC1CCOCC1
InChIInChI=1S/C13H15ClN2O5/c14-11-7-10(1-2-12(11)16(18)19)21-8-13(17)15-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyOHSQANDQWKVCNS-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.92
Rot. Bonds5

About 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide

2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide (PubChem CID 78924749) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
PubChem CID78924749
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)NC1CCOCC1
InChIInChI=1S/C13H15ClN2O5/c14-11-7-10(1-2-12(11)16(18)19)21-8-13(17)15-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyOHSQANDQWKVCNS-UHFFFAOYSA-N
XLogP1.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.92
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-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
2-(4-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 55182267
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243
2-(4-chloro-3-nitrophenoxy)-N-[4-[3-(4-methylphenoxy)-2-oxopropyl]cyclohexyl]acetamide
CID 158031609
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(oxan-4-yl)acetamide
CID 60533521
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386912

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide (CID 78924749) is 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide is O=C(COc1ccc([N+](=O)[O-])c(Cl)c1)NC1CCOCC1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide?
The InChIKey is OHSQANDQWKVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-11-7-10(1-2-12(11)16(18)19)21-8-13(17)15-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17).
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide?
2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide has a molecular weight of 314.72 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 78924749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).