methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate

C13H17BrN2O5 — CID 103012587

IUPACmethyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
SMILESCCNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)OC
InChIInChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-2)6-7-21-12-8-9(16(18)19)4-5-10(12)14/h4-5,8,11,15H,3,6-7H2,1-2H3
InChIKeySWHMILBNODSICF-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.28
Rot. Bonds8

About methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate

methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate (PubChem CID 103012587) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
PubChem CID103012587
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Namemethyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
SMILESCCNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)OC
InChIInChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-2)6-7-21-12-8-9(16(18)19)4-5-10(12)14/h4-5,8,11,15H,3,6-7H2,1-2H3
InChIKeySWHMILBNODSICF-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 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
2-(ethylamino)-4-(2-methoxy-5-nitrophenoxy)butanamide
CID 63040159
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
methyl 2-(ethylamino)-4-(2-ethylphenoxy)butanoate
CID 55143393
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate (CID 103012587) is methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate is CCNC(CCOc1cc([N+](=O)[O-])ccc1Br)C(=O)OC.
What is the InChIKey of methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate?
The InChIKey is SWHMILBNODSICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-3-15-11(13(17)20-2)6-7-21-12-8-9(16(18)19)4-5-10(12)14/h4-5,8,11,15H,3,6-7H2,1-2H3.
What are the key properties of methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate?
methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate 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 methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate is sourced from PubChem (CID 103012587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).