ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate

C15H18BrNO8 — CID 23523593

IUPACethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(CBr)c([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C15H18BrNO8/c1-3-22-14(18)8-24-12-5-10(7-16)11(17(20)21)6-13(12)25-9-15(19)23-4-2/h5-6H,3-4,7-9H2,1-2H3
InChIKeyAHNYUXYWRMYHFI-UHFFFAOYSA-N
MW420.21 g/mol
LogP2.37
Rot. Bonds10

About ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate

ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate (PubChem CID 23523593) has the molecular formula C15H18BrNO8 and a molecular weight of 420.21 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
PubChem CID23523593
Molecular FormulaC15H18BrNO8
Molecular Weight420.21 g/mol
Exact Mass419.02
IUPAC Nameethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(CBr)c([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C15H18BrNO8/c1-3-22-14(18)8-24-12-5-10(7-16)11(17(20)21)6-13(12)25-9-15(19)23-4-2/h5-6H,3-4,7-9H2,1-2H3
InChIKeyAHNYUXYWRMYHFI-UHFFFAOYSA-N
XLogP2.37
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate (CID 23523593) is ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate is CCOC(=O)COc1cc(CBr)c([N+](=O)[O-])cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The InChIKey is AHNYUXYWRMYHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO8/c1-3-22-14(18)8-24-12-5-10(7-16)11(17(20)21)6-13(12)25-9-15(19)23-4-2/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate has a molecular weight of 420.21 g/mol, XLogP of 2.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate is sourced from PubChem (CID 23523593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).