(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate

C13H13NO3 — CID 88788829

IUPAC(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate
SMILESCC(=O)OC1C(=NO)C(C)=Cc2ccccc21
InChIInChI=1S/C13H13NO3/c1-8-7-10-5-3-4-6-11(10)13(12(8)14-16)17-9(2)15/h3-7,13,16H,1-2H3
InChIKeyXHSKKYJQTCBTPB-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.54
Rot. Bonds1

About (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate

(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate (PubChem CID 88788829) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate.

Molecular Properties

Compound Name(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate
PubChem CID88788829
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate
SMILESCC(=O)OC1C(=NO)C(C)=Cc2ccccc21
InChIInChI=1S/C13H13NO3/c1-8-7-10-5-3-4-6-11(10)13(12(8)14-16)17-9(2)15/h3-7,13,16H,1-2H3
InChIKeyXHSKKYJQTCBTPB-UHFFFAOYSA-N
XLogP2.54
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) 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 (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate?
The IUPAC name of (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate (CID 88788829) is (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate.
What is the SMILES notation for (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate?
The canonical SMILES for (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate is CC(=O)OC1C(=NO)C(C)=Cc2ccccc21.
What is the InChIKey of (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate?
The InChIKey is XHSKKYJQTCBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-7-10-5-3-4-6-11(10)13(12(8)14-16)17-9(2)15/h3-7,13,16H,1-2H3.
What are the key properties of (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate?
(2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate has a molecular weight of 231.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyimino-3-methyl-1H-naphthalen-1-yl) acetate is sourced from PubChem (CID 88788829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).