2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide

C13H17ClN2O4 — CID 79496401

IUPAC2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-9(4-2)15-13(17)8-20-12-7-10(16(18)19)5-6-11(12)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyAQYXKVGOCJEHAO-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.93
Rot. Bonds7

About 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide

2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide (PubChem CID 79496401) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
PubChem CID79496401
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-9(4-2)15-13(17)8-20-12-7-10(16(18)19)5-6-11(12)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyAQYXKVGOCJEHAO-UHFFFAOYSA-N
XLogP2.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7866101
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7865822
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-5-methylphenoxy)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767371
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide (CID 79496401) is 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide?
The InChIKey is AQYXKVGOCJEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-9(4-2)15-13(17)8-20-12-7-10(16(18)19)5-6-11(12)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide?
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide has a molecular weight of 300.74 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide is sourced from PubChem (CID 79496401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).