4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile

C14H17ClN2 — CID 129059559

IUPAC4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1NCC(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C14H17ClN2/c1-9(2)14-12(7-16)13(8-17-14)10-4-3-5-11(15)6-10/h3-6,9,12-14,17H,8H2,1-2H3
InChIKeyNCEYNNVDQGIAJU-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.19
Rot. Bonds2

About 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile

4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 129059559) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID129059559
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1NCC(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C14H17ClN2/c1-9(2)14-12(7-16)13(8-17-14)10-4-3-5-11(15)6-10/h3-6,9,12-14,17H,8H2,1-2H3
InChIKeyNCEYNNVDQGIAJU-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile (CID 129059559) is 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)C1NCC(c2cccc(Cl)c2)C1C#N.
What is the InChIKey of 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is NCEYNNVDQGIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-9(2)14-12(7-16)13(8-17-14)10-4-3-5-11(15)6-10/h3-6,9,12-14,17H,8H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile?
4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).