3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid

C12H13NO7 — CID 43538089

IUPAC3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(C)C(=O)O
InChIInChI=1S/C12H13NO7/c1-7(12(15)16)6-20-11-4-9(13(17)18)8(5-14)3-10(11)19-2/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXPTBFZJABGTUQD-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.52
Rot. Bonds7

About 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid

3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid (PubChem CID 43538089) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
PubChem CID43538089
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(C)C(=O)O
InChIInChI=1S/C12H13NO7/c1-7(12(15)16)6-20-11-4-9(13(17)18)8(5-14)3-10(11)19-2/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXPTBFZJABGTUQD-UHFFFAOYSA-N
XLogP1.52
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid (CID 43538089) is 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid is COc1cc(C=O)c([N+](=O)[O-])cc1OCC(C)C(=O)O.
What is the InChIKey of 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid?
The InChIKey is XPTBFZJABGTUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-7(12(15)16)6-20-11-4-9(13(17)18)8(5-14)3-10(11)19-2/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid?
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 43538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).