ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate

C11H13ClN2O5 — CID 63992197

IUPACethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
SMILESCCOC(=O)C(N)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O5/c1-2-18-11(15)9(13)6-19-10-5-7(14(16)17)3-4-8(10)12/h3-5,9H,2,6,13H2,1H3
InChIKeyLAYDAFKALOAKJY-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.52
Rot. Bonds6

About ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate

ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate (PubChem CID 63992197) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
PubChem CID63992197
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
SMILESCCOC(=O)C(N)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O5/c1-2-18-11(15)9(13)6-19-10-5-7(14(16)17)3-4-8(10)12/h3-5,9H,2,6,13H2,1H3
InChIKeyLAYDAFKALOAKJY-UHFFFAOYSA-N
XLogP1.52
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate (CID 63992197) is ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate is CCOC(=O)C(N)COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate?
The InChIKey is LAYDAFKALOAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-2-18-11(15)9(13)6-19-10-5-7(14(16)17)3-4-8(10)12/h3-5,9H,2,6,13H2,1H3.
What are the key properties of ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate?
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate has a molecular weight of 288.69 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate is sourced from PubChem (CID 63992197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).