ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate

C12H15BrN2O5 — CID 103012528

IUPACethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O5/c1-2-19-12(16)10(14)5-6-20-11-7-8(15(17)18)3-4-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3
InChIKeyUNZQJDSHYYTXNA-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.02
Rot. Bonds7

About ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate

ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate (PubChem CID 103012528) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
PubChem CID103012528
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Nameethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O5/c1-2-19-12(16)10(14)5-6-20-11-7-8(15(17)18)3-4-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3
InChIKeyUNZQJDSHYYTXNA-UHFFFAOYSA-N
XLogP2.02
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.02
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
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
CID 103012587
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate (CID 103012528) is ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate is CCOC(=O)C(N)CCOc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate?
The InChIKey is UNZQJDSHYYTXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-2-19-12(16)10(14)5-6-20-11-7-8(15(17)18)3-4-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3.
What are the key properties of ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate?
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate has a molecular weight of 347.17 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate is sourced from PubChem (CID 103012528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).