2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile

C12H20N2 — CID 176677519

IUPAC2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile
SMILESCC1CC2CC(CC#N)(C1)N2C(C)C
InChIInChI=1S/C12H20N2/c1-9(2)14-11-6-10(3)7-12(14,8-11)4-5-13/h9-11H,4,6-8H2,1-3H3
InChIKeyUSTGDUYQGDQOAF-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.55
Rot. Bonds2

About 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile

2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile (PubChem CID 176677519) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile
PubChem CID176677519
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile
SMILESCC1CC2CC(CC#N)(C1)N2C(C)C
InChIInChI=1S/C12H20N2/c1-9(2)14-11-6-10(3)7-12(14,8-11)4-5-13/h9-11H,4,6-8H2,1-3H3
InChIKeyUSTGDUYQGDQOAF-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile (CID 176677519) is 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile is CC1CC2CC(CC#N)(C1)N2C(C)C.
What is the InChIKey of 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile?
The InChIKey is USTGDUYQGDQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-9(2)14-11-6-10(3)7-12(14,8-11)4-5-13/h9-11H,4,6-8H2,1-3H3.
What are the key properties of 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile?
2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile has a molecular weight of 192.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-1-yl)acetonitrile is sourced from PubChem (CID 176677519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).