4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile

C13H16N2 — CID 146248928

IUPAC4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1cc(C#N)c(N2CCCC2)cc1C
InChIInChI=1S/C13H16N2/c1-10-7-12(9-14)13(8-11(10)2)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyGWPPASCDKNPNKG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.78
Rot. Bonds1

About 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile

4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 146248928) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
PubChem CID146248928
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1cc(C#N)c(N2CCCC2)cc1C
InChIInChI=1S/C13H16N2/c1-10-7-12(9-14)13(8-11(10)2)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyGWPPASCDKNPNKG-UHFFFAOYSA-N
XLogP2.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 449685
CID 449685
CID 24858429
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CID 68707555
CID 68707555
CID 68707868
CID 68707868
CID 68713946
CID 68713946
CID 963286
CID 963286
CID 2327119
CID 2327119
CID 11715539
CID 11715539
CID 23079916
CID 23079916
CID 68711746
CID 68711746
CID 68714176
CID 68714176
CID 4961271
CID 4961271

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile (CID 146248928) is 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile is Cc1cc(C#N)c(N2CCCC2)cc1C.
What is the InChIKey of 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is GWPPASCDKNPNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-7-12(9-14)13(8-11(10)2)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile?
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 146248928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).