methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate

C12H11NO5 — CID 121016122

IUPACmethyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate
SMILESCOC(=O)c1c(OC)ccc2c1C/C(=N/O)C2=O
InChIInChI=1S/C12H11NO5/c1-17-9-4-3-6-7(10(9)12(15)18-2)5-8(13-16)11(6)14/h3-4,16H,5H2,1-2H3/b13-8-
InChIKeySPLIJYJHEJOJGN-JYRVWZFOSA-N
MW249.22 g/mol
LogP1.05
Rot. Bonds2

About methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate

methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate (PubChem CID 121016122) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate
PubChem CID121016122
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate
SMILESCOC(=O)c1c(OC)ccc2c1C/C(=N/O)C2=O
InChIInChI=1S/C12H11NO5/c1-17-9-4-3-6-7(10(9)12(15)18-2)5-8(13-16)11(6)14/h3-4,16H,5H2,1-2H3/b13-8-
InChIKeySPLIJYJHEJOJGN-JYRVWZFOSA-N
XLogP1.05
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

Analyze methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate 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 methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate?
The IUPAC name of methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate (CID 121016122) is methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate.
What is the SMILES notation for methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate?
The canonical SMILES for methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate is COC(=O)c1c(OC)ccc2c1C/C(=N/O)C2=O.
What is the InChIKey of methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate?
The InChIKey is SPLIJYJHEJOJGN-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-9-4-3-6-7(10(9)12(15)18-2)5-8(13-16)11(6)14/h3-4,16H,5H2,1-2H3/b13-8-.
What are the key properties of methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate?
methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-hydroxyimino-5-methoxy-1-oxo-3H-indene-4-carboxylate is sourced from PubChem (CID 121016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).