2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone

C12H14ClNO — CID 4962513

IUPAC2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC1
InChIInChI=1S/C12H14ClNO/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h1-3,6-7,11H,4-5,8-9H2
InChIKeyNNMHHCBBUPWNDO-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.59
Rot. Bonds2

About 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone

2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 4962513) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID4962513
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC1
InChIInChI=1S/C12H14ClNO/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h1-3,6-7,11H,4-5,8-9H2
InChIKeyNNMHHCBBUPWNDO-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone (CID 4962513) is 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone is O=C(C(Cl)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is NNMHHCBBUPWNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone?
2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 223.70 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4962513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).