ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate

C11H13ClN2O5 — CID 170885278

IUPACethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13ClN2O5/c1-2-19-11(16)8(13)4-6-3-7(12)5-9(10(6)15)14(17)18/h3,5,8,15H,2,4,13H2,1H3
InChIKeyJOQAADMMCYNKSY-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate

ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate (PubChem CID 170885278) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
PubChem CID170885278
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13ClN2O5/c1-2-19-11(16)8(13)4-6-3-7(12)5-9(10(6)15)14(17)18/h3,5,8,15H,2,4,13H2,1H3
InChIKeyJOQAADMMCYNKSY-UHFFFAOYSA-N
XLogP1.39
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
CID 112694609
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
CID 170885336
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 170885000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate (CID 170885278) is ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate is CCOC(=O)C(N)Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is JOQAADMMCYNKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-2-19-11(16)8(13)4-6-3-7(12)5-9(10(6)15)14(17)18/h3,5,8,15H,2,4,13H2,1H3.
What are the key properties of ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate?
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 288.69 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 170885278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).