tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate

C13H16BrNO5 — CID 116659250

IUPACtert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO5/c1-13(2,3)20-11(16)7-8-19-12-9(14)5-4-6-10(12)15(17)18/h4-6H,7-8H2,1-3H3
InChIKeyYEZFMTYVCMDDMV-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate

tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate (PubChem CID 116659250) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
PubChem CID116659250
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Nametert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO5/c1-13(2,3)20-11(16)7-8-19-12-9(14)5-4-6-10(12)15(17)18/h4-6H,7-8H2,1-3H3
InChIKeyYEZFMTYVCMDDMV-UHFFFAOYSA-N
XLogP3.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate
CID 169194701
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate (CID 116659250) is tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate is CC(C)(C)OC(=O)CCOc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate?
The InChIKey is YEZFMTYVCMDDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-13(2,3)20-11(16)7-8-19-12-9(14)5-4-6-10(12)15(17)18/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate?
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate has a molecular weight of 346.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate is sourced from PubChem (CID 116659250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).