2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C11H14N4O — CID 107057311

IUPAC2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCn1cc(CC2(C#N)CC3CCC2O3)nn1
InChIInChI=1S/C11H14N4O/c1-15-6-8(13-14-15)4-11(7-12)5-9-2-3-10(11)16-9/h6,9-10H,2-5H2,1H3
InChIKeyRMBHWLJXQVVRGR-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.82
Rot. Bonds2

About 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 107057311) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID107057311
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCn1cc(CC2(C#N)CC3CCC2O3)nn1
InChIInChI=1S/C11H14N4O/c1-15-6-8(13-14-15)4-11(7-12)5-9-2-3-10(11)16-9/h6,9-10H,2-5H2,1H3
InChIKeyRMBHWLJXQVVRGR-UHFFFAOYSA-N
XLogP0.82
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 107057311) is 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is Cn1cc(CC2(C#N)CC3CCC2O3)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is RMBHWLJXQVVRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-15-6-8(13-14-15)4-11(7-12)5-9-2-3-10(11)16-9/h6,9-10H,2-5H2,1H3.
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 107057311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).