2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide

C14H19ClN2O4 — CID 8587910

IUPAC2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
SMILESCCCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-2-3-4-5-8-16-14(18)10-21-13-7-6-11(17(19)20)9-12(13)15/h6-7,9H,2-5,8,10H2,1H3,(H,16,18)
InChIKeyPVHCWVWNLKYEKJ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.32
Rot. Bonds9

About 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide

2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide (PubChem CID 8587910) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
PubChem CID8587910
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
SMILESCCCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-2-3-4-5-8-16-14(18)10-21-13-7-6-11(17(19)20)9-12(13)15/h6-7,9H,2-5,8,10H2,1H3,(H,16,18)
InChIKeyPVHCWVWNLKYEKJ-UHFFFAOYSA-N
XLogP3.32
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
CID 2311184
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-(2-chloro-4-nitrophenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 8587948
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-(2-chloro-4-nitrophenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8587894
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 7865843
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide (CID 8587910) is 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide is CCCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide?
The InChIKey is PVHCWVWNLKYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-2-3-4-5-8-16-14(18)10-21-13-7-6-11(17(19)20)9-12(13)15/h6-7,9H,2-5,8,10H2,1H3,(H,16,18).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide?
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide has a molecular weight of 314.77 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide is sourced from PubChem (CID 8587910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).