ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate

C12H11F2NO4 — CID 42646402

IUPACethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccccc2C1(O)C(F)F
InChIInChI=1S/C12H11F2NO4/c1-2-19-11(17)15-9(16)7-5-3-4-6-8(7)12(15,18)10(13)14/h3-6,10,18H,2H2,1H3
InChIKeyNUCOKDDXTCLKOY-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.71
Rot. Bonds2

About ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate

ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate (PubChem CID 42646402) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
PubChem CID42646402
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2ccccc2C1(O)C(F)F
InChIInChI=1S/C12H11F2NO4/c1-2-19-11(17)15-9(16)7-5-3-4-6-8(7)12(15,18)10(13)14/h3-6,10,18H,2H2,1H3
InChIKeyNUCOKDDXTCLKOY-UHFFFAOYSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
2,3-Dihydro-3-hydroxy-3-methyl-1H-isoindol-1-one
CID 11205953
3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 2752588
3-hydroxy-2-methyl-3-phenyl-2,3-dihydro-1H-isoindol-1-one
CID 3267960
3-ethyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 53473500
(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 819572
2-tert-Butyl-3-hydroxy-3H-isoindol-1-one
CID 10242052
3-Hydroxy-2,3-dimethyl-2,3-dihydro-1H-isoindol-1-one
CID 12437493
2-Allyl-3-hydroxyisoindolin-1-one
CID 14611834
3-(Difluoromethyl)-3-hydroxy-2-methylisoindol-1-one
CID 42645423

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate (CID 42646402) is ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate is CCOC(=O)N1C(=O)c2ccccc2C1(O)C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate?
The InChIKey is NUCOKDDXTCLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-19-11(17)15-9(16)7-5-3-4-6-8(7)12(15,18)10(13)14/h3-6,10,18H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate?
ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate has a molecular weight of 271.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate is sourced from PubChem (CID 42646402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).