ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate

C11H13BrN2O4 — CID 170885128

IUPACethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-2-18-11(15)9(13)5-7-3-4-8(12)10(6-7)14(16)17/h3-4,6,9H,2,5,13H2,1H3
InChIKeyPVLYWSUFDXRODT-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate

ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate (PubChem CID 170885128) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
PubChem CID170885128
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O4/c1-2-18-11(15)9(13)5-7-3-4-8(12)10(6-7)14(16)17/h3-4,6,9H,2,5,13H2,1H3
InChIKeyPVLYWSUFDXRODT-UHFFFAOYSA-N
XLogP1.79
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
CID 87235623
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
CID 130374455
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate (CID 170885128) is ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate is CCOC(=O)C(N)Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate?
The InChIKey is PVLYWSUFDXRODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-2-18-11(15)9(13)5-7-3-4-8(12)10(6-7)14(16)17/h3-4,6,9H,2,5,13H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate?
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate has a molecular weight of 317.14 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate is sourced from PubChem (CID 170885128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).