3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid

C11H10N2O4 — CID 55049734

IUPAC3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
SMILESN#CCOc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C11H10N2O4/c12-4-5-17-9-3-1-2-8(6-9)13-10(14)7-11(15)16/h1-3,6H,5,7H2,(H,13,14)(H,15,16)
InChIKeyWNNHMOBKOYBHJU-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.00
Rot. Bonds5

About 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid

3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid (PubChem CID 55049734) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
PubChem CID55049734
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
SMILESN#CCOc1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C11H10N2O4/c12-4-5-17-9-3-1-2-8(6-9)13-10(14)7-11(15)16/h1-3,6H,5,7H2,(H,13,14)(H,15,16)
InChIKeyWNNHMOBKOYBHJU-UHFFFAOYSA-N
XLogP1.00
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
[3-(cyanomethoxy)phenyl]urea
CID 43369607
N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
CID 43369167
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 81075432
7-amino-N-[3-(cyanomethoxy)phenyl]heptanamide
CID 43708790
N-[3-(cyanomethoxy)phenyl]-3-ethoxypropanamide
CID 55091253
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249
N-[3-(cyanomethoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285957
N-[3-(cyanomethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 43369161
N-[3-(cyanomethoxy)phenyl]-2-cyclohexylacetamide
CID 43369129
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid (CID 55049734) is 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid is N#CCOc1cccc(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid?
The InChIKey is WNNHMOBKOYBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-4-5-17-9-3-1-2-8(6-9)13-10(14)7-11(15)16/h1-3,6H,5,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid?
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 55049734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).