3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid

C11H13NO6 — CID 103223972

IUPAC3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
SMILESCOCC(Oc1cc(C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13NO6/c1-7-3-4-8(12(15)16)9(5-7)18-10(6-17-2)11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14)
InChIKeyYHUHGIJNWLWLFA-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.38
Rot. Bonds6

About 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid

3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid (PubChem CID 103223972) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
PubChem CID103223972
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
SMILESCOCC(Oc1cc(C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13NO6/c1-7-3-4-8(12(15)16)9(5-7)18-10(6-17-2)11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14)
InChIKeyYHUHGIJNWLWLFA-UHFFFAOYSA-N
XLogP1.38
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
4-(5-methyl-2-nitrophenoxy)pentanoic acid
CID 62214693
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462637
3-methoxy-2-(2-nitrophenoxy)propanehydrazide
CID 103229219

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid?
The IUPAC name of 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid (CID 103223972) is 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid?
The canonical SMILES for 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid is COCC(Oc1cc(C)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid?
The InChIKey is YHUHGIJNWLWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-7-3-4-8(12(15)16)9(5-7)18-10(6-17-2)11(13)14/h3-5,10H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid?
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid has a molecular weight of 255.23 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid is sourced from PubChem (CID 103223972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).