4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile

C15H18N2O — CID 117062682

IUPAC4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile
SMILESCC(C)C1(C)C2C3CC(C4OC34)C2C1(C#N)C#N
InChIInChI=1S/C15H18N2O/c1-7(2)14(3)10-8-4-9(13-12(8)18-13)11(10)15(14,5-16)6-17/h7-13H,4H2,1-3H3
InChIKeyMIMSNQYNTWDAHQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.35
Rot. Bonds1

About 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile

4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile (PubChem CID 117062682) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile.

Molecular Properties

Compound Name4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile
PubChem CID117062682
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile
SMILESCC(C)C1(C)C2C3CC(C4OC34)C2C1(C#N)C#N
InChIInChI=1S/C15H18N2O/c1-7(2)14(3)10-8-4-9(13-12(8)18-13)11(10)15(14,5-16)6-17/h7-13H,4H2,1-3H3
InChIKeyMIMSNQYNTWDAHQ-UHFFFAOYSA-N
XLogP2.35
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile?
The IUPAC name of 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile (CID 117062682) is 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile.
What is the SMILES notation for 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile?
The canonical SMILES for 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile is CC(C)C1(C)C2C3CC(C4OC34)C2C1(C#N)C#N.
What is the InChIKey of 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile?
The InChIKey is MIMSNQYNTWDAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-7(2)14(3)10-8-4-9(13-12(8)18-13)11(10)15(14,5-16)6-17/h7-13H,4H2,1-3H3.
What are the key properties of 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile?
4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propan-2-yl-8-oxatetracyclo[4.3.1.02,5.07,9]decane-3,3-dicarbonitrile is sourced from PubChem (CID 117062682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).