ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate

C16H15NO3 — CID 57082216

IUPACethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate
SMILESCCOC(=O)c1noc2c1C1CCCc3cccc-2c31
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)14-13-10-7-3-5-9-6-4-8-11(12(9)10)15(13)20-17-14/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyHVRMQARXVDLOSP-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.30
Rot. Bonds2

About ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate

ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate (PubChem CID 57082216) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate
PubChem CID57082216
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Nameethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate
SMILESCCOC(=O)c1noc2c1C1CCCc3cccc-2c31
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)14-13-10-7-3-5-9-6-4-8-11(12(9)10)15(13)20-17-14/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyHVRMQARXVDLOSP-UHFFFAOYSA-N
XLogP3.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate?
The IUPAC name of ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate (CID 57082216) is ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate.
What is the SMILES notation for ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate?
The canonical SMILES for ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate is CCOC(=O)c1noc2c1C1CCCc3cccc-2c31.
What is the InChIKey of ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate?
The InChIKey is HVRMQARXVDLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-19-16(18)14-13-10-7-3-5-9-6-4-8-11(12(9)10)15(13)20-17-14/h4,6,8,10H,2-3,5,7H2,1H3.
What are the key properties of ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate?
ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,9b-tetrahydroacenaphthyleno[1,2-d][1,2]oxazole-9-carboxylate is sourced from PubChem (CID 57082216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).