6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid

C13H15NO5 — CID 67585060

IUPAC6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=C(C)C(=O)NC1=CC(O)(C(C)=O)C(C(=O)O)C=C1
InChIInChI=1S/C13H15NO5/c1-7(2)11(16)14-9-4-5-10(12(17)18)13(19,6-9)8(3)15/h4-6,10,19H,1H2,2-3H3,(H,14,16)(H,17,18)
InChIKeyYVARLRUAXDILKI-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.15
Rot. Bonds4

About 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid

6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67585060) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67585060
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=C(C)C(=O)NC1=CC(O)(C(C)=O)C(C(=O)O)C=C1
InChIInChI=1S/C13H15NO5/c1-7(2)11(16)14-9-4-5-10(12(17)18)13(19,6-9)8(3)15/h4-6,10,19H,1H2,2-3H3,(H,14,16)(H,17,18)
InChIKeyYVARLRUAXDILKI-UHFFFAOYSA-N
XLogP0.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 67585060) is 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid is C=C(C)C(=O)NC1=CC(O)(C(C)=O)C(C(=O)O)C=C1.
What is the InChIKey of 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YVARLRUAXDILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-7(2)11(16)14-9-4-5-10(12(17)18)13(19,6-9)8(3)15/h4-6,10,19H,1H2,2-3H3,(H,14,16)(H,17,18).
What are the key properties of 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-6-hydroxy-4-(2-methylprop-2-enoylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67585060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).