methyl 3-(2-methyl-5-nitrophenoxy)propanoate

C11H13NO5 — CID 43520114

IUPACmethyl 3-(2-methyl-5-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H13NO5/c1-8-3-4-9(12(14)15)7-10(8)17-6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMBTITFBAIYMVIW-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-(2-methyl-5-nitrophenoxy)propanoate

methyl 3-(2-methyl-5-nitrophenoxy)propanoate (PubChem CID 43520114) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 3-(2-methyl-5-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-5-nitrophenoxy)propanoate
PubChem CID43520114
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 3-(2-methyl-5-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H13NO5/c1-8-3-4-9(12(14)15)7-10(8)17-6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMBTITFBAIYMVIW-UHFFFAOYSA-N
XLogP1.85
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.85
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

3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
methyl 3-[5-(aminomethyl)-2-methylphenoxy]propanoate
CID 107655871
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-5-nitrophenoxy)propanoate?
The IUPAC name of methyl 3-(2-methyl-5-nitrophenoxy)propanoate (CID 43520114) is methyl 3-(2-methyl-5-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-5-nitrophenoxy)propanoate?
The canonical SMILES for methyl 3-(2-methyl-5-nitrophenoxy)propanoate is COC(=O)CCOc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 3-(2-methyl-5-nitrophenoxy)propanoate?
The InChIKey is MBTITFBAIYMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-8-3-4-9(12(14)15)7-10(8)17-6-5-11(13)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-5-nitrophenoxy)propanoate?
methyl 3-(2-methyl-5-nitrophenoxy)propanoate has a molecular weight of 239.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-5-nitrophenoxy)propanoate is sourced from PubChem (CID 43520114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).