2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid

C12H15ClN2O5 — CID 64708987

IUPAC2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-7(6-12(2,14)11(16)17)20-10-4-3-8(15(18)19)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,16,17)
InChIKeyNOUDJLLXQCYWCM-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.21
Rot. Bonds6

About 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid

2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid (PubChem CID 64708987) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid
PubChem CID64708987
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-7(6-12(2,14)11(16)17)20-10-4-3-8(15(18)19)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,16,17)
InChIKeyNOUDJLLXQCYWCM-UHFFFAOYSA-N
XLogP2.21
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
2-(2-chloro-4-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229182
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
CID 7865970
(2-chloro-4-nitrophenyl) acetate
CID 14345185
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
2-(2-chloro-4-nitrophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 18092049
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid (CID 64708987) is 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid is CC(CC(C)(N)C(=O)O)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid?
The InChIKey is NOUDJLLXQCYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-7(6-12(2,14)11(16)17)20-10-4-3-8(15(18)19)5-9(10)13/h3-5,7H,6,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid?
2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid has a molecular weight of 302.71 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-4-nitrophenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 64708987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).