methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate

C13H15NO4 — CID 86650493

IUPACmethyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
SMILESCOC(=O)CC1CC(=NO)c2ccc(OC)cc21
InChIInChI=1S/C13H15NO4/c1-17-9-3-4-10-11(7-9)8(5-12(10)14-16)6-13(15)18-2/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyBFPSZKAAMVVPPF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate

methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate (PubChem CID 86650493) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
PubChem CID86650493
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
SMILESCOC(=O)CC1CC(=NO)c2ccc(OC)cc21
InChIInChI=1S/C13H15NO4/c1-17-9-3-4-10-11(7-9)8(5-12(10)14-16)6-13(15)18-2/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyBFPSZKAAMVVPPF-UHFFFAOYSA-N
XLogP1.92
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 82159168
methyl 2-(6-methoxy-1-methyl-2,3-dihydroindol-3-yl)acetate
CID 115040747
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
CID 23587254
methyl 2-(2-amino-5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 166125952
methyl (3E)-6-fluoro-3-hydroxyimino-1,2-dihydroindene-1-carboxylate
CID 144594420
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 173097649
methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate
CID 22150684
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid
CID 143004555
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
methyl 2-(7-methoxy-9-methyl-9H-fluoren-1-yl)acetate
CID 70633357

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate?
The IUPAC name of methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate (CID 86650493) is methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate?
The canonical SMILES for methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate is COC(=O)CC1CC(=NO)c2ccc(OC)cc21.
What is the InChIKey of methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate?
The InChIKey is BFPSZKAAMVVPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-9-3-4-10-11(7-9)8(5-12(10)14-16)6-13(15)18-2/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate?
methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate is sourced from PubChem (CID 86650493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).