3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione

C13H15NO3 — CID 134921509

IUPAC3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C(N)Oc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-8-4-6-11(7-5-8)17-13(14)12(9(2)15)10(3)16/h4-7H,14H2,1-3H3
InChIKeyGEPMSQSUOQGWQS-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.72
Rot. Bonds4

About 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione

3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione (PubChem CID 134921509) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione
PubChem CID134921509
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C(N)Oc1ccc(C)cc1
InChIInChI=1S/C13H15NO3/c1-8-4-6-11(7-5-8)17-13(14)12(9(2)15)10(3)16/h4-7H,14H2,1-3H3
InChIKeyGEPMSQSUOQGWQS-UHFFFAOYSA-N
XLogP1.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione (CID 134921509) is 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione is CC(=O)C(C(C)=O)=C(N)Oc1ccc(C)cc1.
What is the InChIKey of 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione?
The InChIKey is GEPMSQSUOQGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-4-6-11(7-5-8)17-13(14)12(9(2)15)10(3)16/h4-7H,14H2,1-3H3.
What are the key properties of 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione?
3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione has a molecular weight of 233.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(4-methylphenoxy)methylidene]pentane-2,4-dione is sourced from PubChem (CID 134921509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).