2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile

C14H15ClN2O — CID 147794640

IUPAC2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@@H](C)[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN2O/c1-8-6-13(18)17(10(8)3)12-5-4-11(7-16)14(15)9(12)2/h4-5,8,10H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyHKHVRIDIZLLQFX-SCZZXKLOSA-N
MW262.74 g/mol
LogP3.28
Rot. Bonds1

About 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 147794640) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID147794640
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@@H](C)[C@@H]2C)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN2O/c1-8-6-13(18)17(10(8)3)12-5-4-11(7-16)14(15)9(12)2/h4-5,8,10H,6H2,1-3H3/t8-,10+/m1/s1
InChIKeyHKHVRIDIZLLQFX-SCZZXKLOSA-N
XLogP3.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile (CID 147794640) is 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C[C@@H](C)[C@@H]2C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is HKHVRIDIZLLQFX-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-8-6-13(18)17(10(8)3)12-5-4-11(7-16)14(15)9(12)2/h4-5,8,10H,6H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 262.74 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 147794640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).