ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

C14H13NO4 — CID 91194311

IUPACethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1c2c1c(O)n(-c1ccccc1)c2O
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)11-9-10(11)13(17)15(12(9)16)8-6-4-3-5-7-8/h3-7,11,16-17H,2H2,1H3
InChIKeyAGKNGTHWKXNHIT-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (PubChem CID 91194311) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
PubChem CID91194311
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1c2c1c(O)n(-c1ccccc1)c2O
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)11-9-10(11)13(17)15(12(9)16)8-6-4-3-5-7-8/h3-7,11,16-17H,2H2,1H3
InChIKeyAGKNGTHWKXNHIT-UHFFFAOYSA-N
XLogP1.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfanylacetate
CID 53673775
Ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate
CID 54435500
2,2,2-Trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
CID 90784120
Ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91326815
Ethyl 2-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-3-(4-fluorophenyl)iminobutanoate
CID 178410234
Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 53829546
3-Benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid
CID 54045303
Butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
CID 90831900
Butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91127813
Methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate
CID 91614105

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The IUPAC name of ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (CID 91194311) is ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.
What is the SMILES notation for ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The canonical SMILES for ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is CCOC(=O)C1c2c1c(O)n(-c1ccccc1)c2O.
What is the InChIKey of ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The InChIKey is AGKNGTHWKXNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-19-14(18)11-9-10(11)13(17)15(12(9)16)8-6-4-3-5-7-8/h3-7,11,16-17H,2H2,1H3.
What are the key properties of ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is sourced from PubChem (CID 91194311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).