4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile

C11H14N2 — CID 134863393

IUPAC4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(N2CCCC2)CC1
InChIInChI=1S/C11H14N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3,5H,1-2,4,6-8H2
InChIKeyZBMZEEKBFRCFIS-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.21
Rot. Bonds1

About 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile

4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 134863393) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID134863393
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(N2CCCC2)CC1
InChIInChI=1S/C11H14N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3,5H,1-2,4,6-8H2
InChIKeyZBMZEEKBFRCFIS-UHFFFAOYSA-N
XLogP2.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile (CID 134863393) is 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(N2CCCC2)CC1.
What is the InChIKey of 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is ZBMZEEKBFRCFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3,5H,1-2,4,6-8H2.
What are the key properties of 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile?
4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 134863393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).