3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid

C12H15ClN2O5 — CID 62113628

IUPAC3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
SMILESCCNC(C)(COc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-3-14-12(2,11(16)17)7-20-8-4-5-10(15(18)19)9(13)6-8/h4-6,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyHCHARLJUSZUKPH-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.08
Rot. Bonds7

About 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid

3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid (PubChem CID 62113628) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
PubChem CID62113628
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
SMILESCCNC(C)(COc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-3-14-12(2,11(16)17)7-20-8-4-5-10(15(18)19)9(13)6-8/h4-6,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyHCHARLJUSZUKPH-UHFFFAOYSA-N
XLogP2.08
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.08
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

1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
CID 62113973
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
N-(3-chloro-4-nitrophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82865144
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62305023
2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706680

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid (CID 62113628) is 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid is CCNC(C)(COc1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid?
The InChIKey is HCHARLJUSZUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-3-14-12(2,11(16)17)7-20-8-4-5-10(15(18)19)9(13)6-8/h4-6,14H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid?
3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid has a molecular weight of 302.71 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 62113628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).