2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid

C13H17ClN2O5 — CID 62113975

IUPAC2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
SMILESCC(N)(CCCCOc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-13(15,12(17)18)6-2-3-7-21-9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H,17,18)
InChIKeyRHWPOQCEQBOSPA-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.60
Rot. Bonds8

About 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid

2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid (PubChem CID 62113975) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
PubChem CID62113975
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
SMILESCC(N)(CCCCOc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-13(15,12(17)18)6-2-3-7-21-9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H,17,18)
InChIKeyRHWPOQCEQBOSPA-UHFFFAOYSA-N
XLogP2.60
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.60
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

4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
CID 62113628
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
2-amino-2-methyl-6-(4-phenoxyphenoxy)hexanoic acid
CID 67648973
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
3-(3-chloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 55035416
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
CID 62113973
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid?
The IUPAC name of 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid (CID 62113975) is 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid?
The canonical SMILES for 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid is CC(N)(CCCCOc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid?
The InChIKey is RHWPOQCEQBOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-13(15,12(17)18)6-2-3-7-21-9-4-5-11(16(19)20)10(14)8-9/h4-5,8H,2-3,6-7,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid?
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid has a molecular weight of 316.74 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid is sourced from PubChem (CID 62113975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).