6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid

C14H17ClN2O6 — CID 2311184

IUPAC6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O6/c15-11-8-10(17(21)22)5-6-12(11)23-9-13(18)16-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,16,18)(H,19,20)
InChIKeyXXQIOQAAIIBISI-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.39
Rot. Bonds10

About 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid

6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid (PubChem CID 2311184) has the molecular formula C14H17ClN2O6 and a molecular weight of 344.75 g/mol. Its IUPAC name is 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
PubChem CID2311184
Molecular FormulaC14H17ClN2O6
Molecular Weight344.75 g/mol
Exact Mass344.08
IUPAC Name6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O6/c15-11-8-10(17(21)22)5-6-12(11)23-9-13(18)16-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,16,18)(H,19,20)
InChIKeyXXQIOQAAIIBISI-UHFFFAOYSA-N
XLogP2.39
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
2-(2-chloro-4-nitrophenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 8587948
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 7865843
2-(2-chloro-4-nitrophenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8587894
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-(2-chloro-4-nitrophenoxy)-N-(furan-2-ylmethyl)acetamide
CID 7509255
2-(2,4-dichlorophenoxy)-N-(6-hydrazinyl-6-oxohexyl)acetamide
CID 68958426
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid (CID 2311184) is 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid?
The InChIKey is XXQIOQAAIIBISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O6/c15-11-8-10(17(21)22)5-6-12(11)23-9-13(18)16-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,16,18)(H,19,20).
What are the key properties of 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid?
6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid has a molecular weight of 344.75 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 2311184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).