7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile

C11H18N2 — CID 102101056

IUPAC7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
SMILESCCCCN1C2CCC1(C#N)CC2
InChIInChI=1S/C11H18N2/c1-2-3-8-13-10-4-6-11(13,9-12)7-5-10/h10H,2-8H2,1H3
InChIKeyOTXRPNVWXMQHPR-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.31
Rot. Bonds3

About 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile

7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile (PubChem CID 102101056) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile.

Molecular Properties

Compound Name7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
PubChem CID102101056
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
SMILESCCCCN1C2CCC1(C#N)CC2
InChIInChI=1S/C11H18N2/c1-2-3-8-13-10-4-6-11(13,9-12)7-5-10/h10H,2-8H2,1H3
InChIKeyOTXRPNVWXMQHPR-UHFFFAOYSA-N
XLogP2.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile?
The IUPAC name of 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile (CID 102101056) is 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile.
What is the SMILES notation for 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile?
The canonical SMILES for 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile is CCCCN1C2CCC1(C#N)CC2.
What is the InChIKey of 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile?
The InChIKey is OTXRPNVWXMQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-8-13-10-4-6-11(13,9-12)7-5-10/h10H,2-8H2,1H3.
What are the key properties of 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile?
7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile is sourced from PubChem (CID 102101056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).