methyl 3-(2-formyl-4-nitrophenoxy)propanoate

C11H11NO6 — CID 63950739

IUPACmethyl 3-(2-formyl-4-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H11NO6/c1-17-11(14)4-5-18-10-3-2-9(12(15)16)6-8(10)7-13/h2-3,6-7H,4-5H2,1H3
InChIKeyYRWAHFIHBSVTAL-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.35
Rot. Bonds6

About methyl 3-(2-formyl-4-nitrophenoxy)propanoate

methyl 3-(2-formyl-4-nitrophenoxy)propanoate (PubChem CID 63950739) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 3-(2-formyl-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-formyl-4-nitrophenoxy)propanoate
PubChem CID63950739
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(2-formyl-4-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H11NO6/c1-17-11(14)4-5-18-10-3-2-9(12(15)16)6-8(10)7-13/h2-3,6-7H,4-5H2,1H3
InChIKeyYRWAHFIHBSVTAL-UHFFFAOYSA-N
XLogP1.35
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-formyl-4-nitrophenoxy)propanoate?
The IUPAC name of methyl 3-(2-formyl-4-nitrophenoxy)propanoate (CID 63950739) is methyl 3-(2-formyl-4-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 3-(2-formyl-4-nitrophenoxy)propanoate?
The canonical SMILES for methyl 3-(2-formyl-4-nitrophenoxy)propanoate is COC(=O)CCOc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of methyl 3-(2-formyl-4-nitrophenoxy)propanoate?
The InChIKey is YRWAHFIHBSVTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-11(14)4-5-18-10-3-2-9(12(15)16)6-8(10)7-13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 3-(2-formyl-4-nitrophenoxy)propanoate?
methyl 3-(2-formyl-4-nitrophenoxy)propanoate has a molecular weight of 253.21 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-formyl-4-nitrophenoxy)propanoate is sourced from PubChem (CID 63950739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).