1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione

C14H15NO4 — CID 139817270

IUPAC1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc(C(=O)CC(C)=NO)c1
InChIInChI=1S/C14H15NO4/c1-9(15-19)6-13(17)11-4-3-5-12(8-11)14(18)7-10(2)16/h3-5,8,19H,6-7H2,1-2H3
InChIKeyDRBSUOMNUCBWMY-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione

1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione (PubChem CID 139817270) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione
PubChem CID139817270
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc(C(=O)CC(C)=NO)c1
InChIInChI=1S/C14H15NO4/c1-9(15-19)6-13(17)11-4-3-5-12(8-11)14(18)7-10(2)16/h3-5,8,19H,6-7H2,1-2H3
InChIKeyDRBSUOMNUCBWMY-UHFFFAOYSA-N
XLogP2.27
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione (CID 139817270) is 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione is CC(=O)CC(=O)c1cccc(C(=O)CC(C)=NO)c1.
What is the InChIKey of 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione?
The InChIKey is DRBSUOMNUCBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(15-19)6-13(17)11-4-3-5-12(8-11)14(18)7-10(2)16/h3-5,8,19H,6-7H2,1-2H3.
What are the key properties of 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione?
1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyiminobutanoyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 139817270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).