1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone

C12H15ClN2O — CID 175597614

IUPAC1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(N2CCCC2C)cc(Cl)n1
InChIInChI=1S/C12H15ClN2O/c1-8-4-3-5-15(8)10-6-11(9(2)16)14-12(13)7-10/h6-8H,3-5H2,1-2H3
InChIKeyCTFQQVFXJJTEGO-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.93
Rot. Bonds2

About 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone

1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone (PubChem CID 175597614) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone
PubChem CID175597614
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(N2CCCC2C)cc(Cl)n1
InChIInChI=1S/C12H15ClN2O/c1-8-4-3-5-15(8)10-6-11(9(2)16)14-12(13)7-10/h6-8H,3-5H2,1-2H3
InChIKeyCTFQQVFXJJTEGO-UHFFFAOYSA-N
XLogP2.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone (CID 175597614) is 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone is CC(=O)c1cc(N2CCCC2C)cc(Cl)n1.
What is the InChIKey of 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone?
The InChIKey is CTFQQVFXJJTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8-4-3-5-15(8)10-6-11(9(2)16)14-12(13)7-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone?
1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone has a molecular weight of 238.72 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2-methylpyrrolidin-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 175597614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).