ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate

C13H17BrN2O5 — CID 103012665

IUPACethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
SMILESCCNC(COc1cc([N+](=O)[O-])ccc1Br)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-4-2)8-21-12-7-9(16(18)19)5-6-10(12)14/h5-7,11,15H,3-4,8H2,1-2H3
InChIKeyKOGPKFBLBVUTIF-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.28
Rot. Bonds8

About ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate

ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate (PubChem CID 103012665) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
PubChem CID103012665
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Nameethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
SMILESCCNC(COc1cc([N+](=O)[O-])ccc1Br)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-4-2)8-21-12-7-9(16(18)19)5-6-10(12)14/h5-7,11,15H,3-4,8H2,1-2H3
InChIKeyKOGPKFBLBVUTIF-UHFFFAOYSA-N
XLogP2.28
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.28
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

methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
CID 103012587
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate?
The IUPAC name of ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate (CID 103012665) is ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate is CCNC(COc1cc([N+](=O)[O-])ccc1Br)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate?
The InChIKey is KOGPKFBLBVUTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-4-2)8-21-12-7-9(16(18)19)5-6-10(12)14/h5-7,11,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate?
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate has a molecular weight of 361.19 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate is sourced from PubChem (CID 103012665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).