2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile

C19H19ClN2O — CID 11990163

IUPAC2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCOc1ccc(C2CCCN2c2ccc(C#N)c(Cl)c2C)cc1
InChIInChI=1S/C19H19ClN2O/c1-13-17(10-7-15(12-21)19(13)20)22-11-3-4-18(22)14-5-8-16(23-2)9-6-14/h5-10,18H,3-4,11H2,1-2H3
InChIKeyAZPYWQVSACSQFZ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.87
Rot. Bonds3

About 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 11990163) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID11990163
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCOc1ccc(C2CCCN2c2ccc(C#N)c(Cl)c2C)cc1
InChIInChI=1S/C19H19ClN2O/c1-13-17(10-7-15(12-21)19(13)20)22-11-3-4-18(22)14-5-8-16(23-2)9-6-14/h5-10,18H,3-4,11H2,1-2H3
InChIKeyAZPYWQVSACSQFZ-UHFFFAOYSA-N
XLogP4.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile (CID 11990163) is 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile is COc1ccc(C2CCCN2c2ccc(C#N)c(Cl)c2C)cc1.
What is the InChIKey of 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is AZPYWQVSACSQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-13-17(10-7-15(12-21)19(13)20)22-11-3-4-18(22)14-5-8-16(23-2)9-6-14/h5-10,18H,3-4,11H2,1-2H3.
What are the key properties of 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 326.83 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 11990163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).