(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one

C12H14N2O2 — CID 101417079

IUPAC(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one
SMILESC/C=C1\C[C@@H]2[C@@H](O)c3cccn3C(=O)N2C1
InChIInChI=1S/C12H14N2O2/c1-2-8-6-10-11(15)9-4-3-5-13(9)12(16)14(10)7-8/h2-5,10-11,15H,6-7H2,1H3/b8-2+/t10-,11+/m1/s1
InChIKeyNFQZCYXXXYCQCS-ARQZFUFXSA-N
MW218.26 g/mol
LogP1.52
Rot. Bonds

About (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one

(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one (PubChem CID 101417079) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one.

Molecular Properties

Compound Name(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one
PubChem CID101417079
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one
SMILESC/C=C1\C[C@@H]2[C@@H](O)c3cccn3C(=O)N2C1
InChIInChI=1S/C12H14N2O2/c1-2-8-6-10-11(15)9-4-3-5-13(9)12(16)14(10)7-8/h2-5,10-11,15H,6-7H2,1H3/b8-2+/t10-,11+/m1/s1
InChIKeyNFQZCYXXXYCQCS-ARQZFUFXSA-N
XLogP1.52
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54764241
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Frequently Asked Questions

What is the IUPAC name of (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one?
The IUPAC name of (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one (CID 101417079) is (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one.
What is the SMILES notation for (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one?
The canonical SMILES for (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one is C/C=C1\C[C@@H]2[C@@H](O)c3cccn3C(=O)N2C1.
What is the InChIKey of (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one?
The InChIKey is NFQZCYXXXYCQCS-ARQZFUFXSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-8-6-10-11(15)9-4-3-5-13(9)12(16)14(10)7-8/h2-5,10-11,15H,6-7H2,1H3/b8-2+/t10-,11+/m1/s1.
What are the key properties of (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one?
(8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,11E)-11-ethylidene-8-hydroxy-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6-dien-2-one is sourced from PubChem (CID 101417079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).