2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide

C13H15ClN2O5 — CID 4780067

IUPAC2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC1CCCO1
InChIInChI=1S/C13H15ClN2O5/c14-11-6-9(16(18)19)3-4-12(11)21-8-13(17)15-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,17)
InChIKeyRUXPAAUZRGNUKO-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.92
Rot. Bonds6

About 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide

2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4780067) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4780067
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC1CCCO1
InChIInChI=1S/C13H15ClN2O5/c14-11-6-9(16(18)19)3-4-12(11)21-8-13(17)15-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,17)
InChIKeyRUXPAAUZRGNUKO-UHFFFAOYSA-N
XLogP1.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

4-(2-chloro-4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1303423
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(3-chloro-4-cyanophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 99830322
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
2-(4-chloro-2-cyclohexylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4790141
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 42966574
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 7865843

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide (CID 4780067) is 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC1CCCO1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RUXPAAUZRGNUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-11-6-9(16(18)19)3-4-12(11)21-8-13(17)15-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,17).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 314.72 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).