3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid

C12H15NO5 — CID 62740765

IUPAC3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC(C)(C)C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,11(14)15)7-8-6-9(13(16)17)4-5-10(8)18-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyFMEFSLXZRRPLQH-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.26
Rot. Bonds5

About 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid

3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid (PubChem CID 62740765) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
PubChem CID62740765
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC(C)(C)C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,11(14)15)7-8-6-9(13(16)17)4-5-10(8)18-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyFMEFSLXZRRPLQH-UHFFFAOYSA-N
XLogP2.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate
CID 70239627
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid (CID 62740765) is 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid is COc1ccc([N+](=O)[O-])cc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is FMEFSLXZRRPLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,11(14)15)7-8-6-9(13(16)17)4-5-10(8)18-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid?
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62740765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).