methyl 2-[(3-oxocyclohexylidene)amino]acetate

C9H13NO3 — CID 123778468

IUPACmethyl 2-[(3-oxocyclohexylidene)amino]acetate
SMILESCOC(=O)C/N=C1\CCCC(=O)C1
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-10-7-3-2-4-8(11)5-7/h2-6H2,1H3/b10-7+
InChIKeyMDCHCBOMIJEXSG-JXMROGBWSA-N
MW183.21 g/mol
LogP0.74
Rot. Bonds2

About methyl 2-[(3-oxocyclohexylidene)amino]acetate

methyl 2-[(3-oxocyclohexylidene)amino]acetate (PubChem CID 123778468) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-[(3-oxocyclohexylidene)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-oxocyclohexylidene)amino]acetate
PubChem CID123778468
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 2-[(3-oxocyclohexylidene)amino]acetate
SMILESCOC(=O)C/N=C1\CCCC(=O)C1
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-10-7-3-2-4-8(11)5-7/h2-6H2,1H3/b10-7+
InChIKeyMDCHCBOMIJEXSG-JXMROGBWSA-N
XLogP0.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-oxocyclohexylidene)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxocyclohexylidene)amino]acetate?
The IUPAC name of methyl 2-[(3-oxocyclohexylidene)amino]acetate (CID 123778468) is methyl 2-[(3-oxocyclohexylidene)amino]acetate.
What is the SMILES notation for methyl 2-[(3-oxocyclohexylidene)amino]acetate?
The canonical SMILES for methyl 2-[(3-oxocyclohexylidene)amino]acetate is COC(=O)C/N=C1\CCCC(=O)C1.
What is the InChIKey of methyl 2-[(3-oxocyclohexylidene)amino]acetate?
The InChIKey is MDCHCBOMIJEXSG-JXMROGBWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)6-10-7-3-2-4-8(11)5-7/h2-6H2,1H3/b10-7+.
What are the key properties of methyl 2-[(3-oxocyclohexylidene)amino]acetate?
methyl 2-[(3-oxocyclohexylidene)amino]acetate has a molecular weight of 183.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-oxocyclohexylidene)amino]acetate is sourced from PubChem (CID 123778468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).