ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C16H20N2O5 — CID 69345698

IUPACethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCCOc1ccc2c(c1)C1CN(C(=O)N1O)C2C(=O)OCC
InChIInChI=1S/C16H20N2O5/c1-3-7-23-10-5-6-11-12(8-10)13-9-17(16(20)18(13)21)14(11)15(19)22-4-2/h5-6,8,13-14,21H,3-4,7,9H2,1-2H3
InChIKeyVZRFQZGCTLQGME-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.26
Rot. Bonds5

About ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 69345698) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID69345698
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCCOc1ccc2c(c1)C1CN(C(=O)N1O)C2C(=O)OCC
InChIInChI=1S/C16H20N2O5/c1-3-7-23-10-5-6-11-12(8-10)13-9-17(16(20)18(13)21)14(11)15(19)22-4-2/h5-6,8,13-14,21H,3-4,7,9H2,1-2H3
InChIKeyVZRFQZGCTLQGME-UHFFFAOYSA-N
XLogP2.26
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 69345698) is ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CCCOc1ccc2c(c1)C1CN(C(=O)N1O)C2C(=O)OCC.
What is the InChIKey of ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is VZRFQZGCTLQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-7-23-10-5-6-11-12(8-10)13-9-17(16(20)18(13)21)14(11)15(19)22-4-2/h5-6,8,13-14,21H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-hydroxy-10-oxo-4-propoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 69345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).