2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile

C13H14Cl2N2O — CID 177305798

IUPAC2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile
SMILESCOc1ccc(Cl)c(Cl)c1C1CCC(CC#N)N1
InChIInChI=1S/C13H14Cl2N2O/c1-18-11-5-3-9(14)13(15)12(11)10-4-2-8(17-10)6-7-16/h3,5,8,10,17H,2,4,6H2,1H3
InChIKeyREMOWAKYPJPAMW-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.71
Rot. Bonds3

About 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile

2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 177305798) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile
PubChem CID177305798
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile
SMILESCOc1ccc(Cl)c(Cl)c1C1CCC(CC#N)N1
InChIInChI=1S/C13H14Cl2N2O/c1-18-11-5-3-9(14)13(15)12(11)10-4-2-8(17-10)6-7-16/h3,5,8,10,17H,2,4,6H2,1H3
InChIKeyREMOWAKYPJPAMW-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile (CID 177305798) is 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile is COc1ccc(Cl)c(Cl)c1C1CCC(CC#N)N1.
What is the InChIKey of 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is REMOWAKYPJPAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-18-11-5-3-9(14)13(15)12(11)10-4-2-8(17-10)6-7-16/h3,5,8,10,17H,2,4,6H2,1H3.
What are the key properties of 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile?
2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 285.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dichloro-6-methoxyphenyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 177305798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).