ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate

C14H15NO4 — CID 134855202

IUPACethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1(O)ON=C2c3ccccc3CCC21
InChIInChI=1S/C14H15NO4/c1-2-18-13(16)14(17)11-8-7-9-5-3-4-6-10(9)12(11)15-19-14/h3-6,11,17H,2,7-8H2,1H3
InChIKeyFUBFGIYOTILNPY-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.24
Rot. Bonds2

About ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate

ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate (PubChem CID 134855202) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate
PubChem CID134855202
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1(O)ON=C2c3ccccc3CCC21
InChIInChI=1S/C14H15NO4/c1-2-18-13(16)14(17)11-8-7-9-5-3-4-6-10(9)12(11)15-19-14/h3-6,11,17H,2,7-8H2,1H3
InChIKeyFUBFGIYOTILNPY-UHFFFAOYSA-N
XLogP1.24
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate (CID 134855202) is ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate is CCOC(=O)C1(O)ON=C2c3ccccc3CCC21.
What is the InChIKey of ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate?
The InChIKey is FUBFGIYOTILNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-18-13(16)14(17)11-8-7-9-5-3-4-6-10(9)12(11)15-19-14/h3-6,11,17H,2,7-8H2,1H3.
What are the key properties of ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate?
ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4,5-dihydro-3aH-benzo[g][2,1]benzoxazole-3-carboxylate is sourced from PubChem (CID 134855202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).