1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile

C12H11ClN2O — CID 102537347

IUPAC1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile
SMILESCc1c(Cl)cccc1N1CC(=O)C(C#N)C1
InChIInChI=1S/C12H11ClN2O/c1-8-10(13)3-2-4-11(8)15-6-9(5-14)12(16)7-15/h2-4,9H,6-7H2,1H3
InChIKeyNHDFFVLDBZRCAU-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.18
Rot. Bonds1

About 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile

1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile (PubChem CID 102537347) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile
PubChem CID102537347
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile
SMILESCc1c(Cl)cccc1N1CC(=O)C(C#N)C1
InChIInChI=1S/C12H11ClN2O/c1-8-10(13)3-2-4-11(8)15-6-9(5-14)12(16)7-15/h2-4,9H,6-7H2,1H3
InChIKeyNHDFFVLDBZRCAU-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile (CID 102537347) is 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile is Cc1c(Cl)cccc1N1CC(=O)C(C#N)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile?
The InChIKey is NHDFFVLDBZRCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-10(13)3-2-4-11(8)15-6-9(5-14)12(16)7-15/h2-4,9H,6-7H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile?
1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile has a molecular weight of 234.69 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 102537347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).