2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid

C10H15NO3 — CID 676799

IUPAC2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid
SMILESCC1(C)CC(=O)C/C(=N\CC(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+
InChIKeyJSNGOAWUNRWXKD-YRNVUSSQSA-N
MW197.23 g/mol
LogP1.29
Rot. Bonds2

About 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid

2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid (PubChem CID 676799) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid
PubChem CID676799
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid
SMILESCC1(C)CC(=O)C/C(=N\CC(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+
InChIKeyJSNGOAWUNRWXKD-YRNVUSSQSA-N
XLogP1.29
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid?
The IUPAC name of 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid (CID 676799) is 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid?
The canonical SMILES for 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid is CC1(C)CC(=O)C/C(=N\CC(=O)O)C1.
What is the InChIKey of 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid?
The InChIKey is JSNGOAWUNRWXKD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+.
What are the key properties of 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid?
2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetic acid is sourced from PubChem (CID 676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).