(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate

C12H11NO4 — CID 151238323

IUPAC(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3OC(=O)C(C3C1)C2C#N
InChIInChI=1S/C12H11NO4/c1-2-9(14)17-12-3-6-8(4-12)16-11(15)10(6)7(12)5-13/h2,6-8,10H,1,3-4H2
InChIKeyNPTMRXMTEQPVNJ-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.56
Rot. Bonds2

About (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate

(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate (PubChem CID 151238323) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate
PubChem CID151238323
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate
SMILESC=CC(=O)OC12CC3OC(=O)C(C3C1)C2C#N
InChIInChI=1S/C12H11NO4/c1-2-9(14)17-12-3-6-8(4-12)16-11(15)10(6)7(12)5-13/h2,6-8,10H,1,3-4H2
InChIKeyNPTMRXMTEQPVNJ-UHFFFAOYSA-N
XLogP0.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate with MolForge

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Related Compounds

[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
CID 23569060
(2-hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-1-yl) prop-2-enoate
CID 141285196
[1-(oxolan-2-yl)cyclopropyl] prop-2-enoate
CID 58734457
(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
CID 141084694
[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate
CID 101367201
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536

Frequently Asked Questions

What is the IUPAC name of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate?
The IUPAC name of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate (CID 151238323) is (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate.
What is the SMILES notation for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate?
The canonical SMILES for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate is C=CC(=O)OC12CC3OC(=O)C(C3C1)C2C#N.
What is the InChIKey of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate?
The InChIKey is NPTMRXMTEQPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-9(14)17-12-3-6-8(4-12)16-11(15)10(6)7(12)5-13/h2,6-8,10H,1,3-4H2.
What are the key properties of (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate?
(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate has a molecular weight of 233.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl) prop-2-enoate is sourced from PubChem (CID 151238323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).