3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione

C14H15NO4 — CID 69353225

IUPAC3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
SMILESCC1CC(=O)C(=C(O)Cc2ccc(N)cc2)C(=O)O1
InChIInChI=1S/C14H15NO4/c1-8-6-11(16)13(14(18)19-8)12(17)7-9-2-4-10(15)5-3-9/h2-5,8,17H,6-7,15H2,1H3
InChIKeyXVVKYLXRXBYSLR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.53
Rot. Bonds2

About 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione

3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione (PubChem CID 69353225) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
PubChem CID69353225
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
SMILESCC1CC(=O)C(=C(O)Cc2ccc(N)cc2)C(=O)O1
InChIInChI=1S/C14H15NO4/c1-8-6-11(16)13(14(18)19-8)12(17)7-9-2-4-10(15)5-3-9/h2-5,8,17H,6-7,15H2,1H3
InChIKeyXVVKYLXRXBYSLR-UHFFFAOYSA-N
XLogP1.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
CID 165368397
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
2-(4-aminophenyl)-1-[(3S,5S)-3,5-dimethylmorpholin-4-yl]ethanone
CID 124694893
2-(4-aminophenyl)-1-cyclopropylethanone
CID 116549622
(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
CID 138756373
(5-methyloxolan-2-yl)methyl 2-(4-aminophenyl)acetate
CID 103136975
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
2-(4-aminophenyl)-1-cyclohexylethanone
CID 116549419

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione?
The IUPAC name of 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione (CID 69353225) is 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione is CC1CC(=O)C(=C(O)Cc2ccc(N)cc2)C(=O)O1.
What is the InChIKey of 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione?
The InChIKey is XVVKYLXRXBYSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8-6-11(16)13(14(18)19-8)12(17)7-9-2-4-10(15)5-3-9/h2-5,8,17H,6-7,15H2,1H3.
What are the key properties of 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione?
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione has a molecular weight of 261.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 69353225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).