3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid

C12H13NO7 — CID 103973341

IUPAC3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13NO7/c1-19-10-4-3-7(6-9(10)13(17)18)5-8(11(14)15)12(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyFLHFCMNLNQPDKZ-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.02
Rot. Bonds6

About 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid

3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid (PubChem CID 103973341) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
PubChem CID103973341
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13NO7/c1-19-10-4-3-7(6-9(10)13(17)18)5-8(11(14)15)12(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyFLHFCMNLNQPDKZ-UHFFFAOYSA-N
XLogP1.02
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
CID 103344130
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid (CID 103973341) is 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid is COC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid?
The InChIKey is FLHFCMNLNQPDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-19-10-4-3-7(6-9(10)13(17)18)5-8(11(14)15)12(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid?
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).