1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

C13H14Cl2N2 — CID 117017251

IUPAC1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CCN1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2/c1-13(2)9(8-16)6-7-17(13)11-5-3-4-10(14)12(11)15/h3-5,9H,6-7H2,1-2H3
InChIKeyMDTSZNUTDMUZMX-UHFFFAOYSA-N
MW269.17 g/mol
LogP4.12
Rot. Bonds1

About 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117017251) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.17 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
PubChem CID117017251
Molecular FormulaC13H14Cl2N2
Molecular Weight269.17 g/mol
Exact Mass268.05
IUPAC Name1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CCN1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2/c1-13(2)9(8-16)6-7-17(13)11-5-3-4-10(14)12(11)15/h3-5,9H,6-7H2,1-2H3
InChIKeyMDTSZNUTDMUZMX-UHFFFAOYSA-N
XLogP4.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (CID 117017251) is 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is CC1(C)C(C#N)CCN1c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is MDTSZNUTDMUZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-13(2)9(8-16)6-7-17(13)11-5-3-4-10(14)12(11)15/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 269.17 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117017251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).