2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one

C14H14ClNO2 — CID 118541406

IUPAC2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one
SMILESCC1CNC(Cl)C1c1cc(=O)c2ccccc2o1
InChIInChI=1S/C14H14ClNO2/c1-8-7-16-14(15)13(8)12-6-10(17)9-4-2-3-5-11(9)18-12/h2-6,8,13-14,16H,7H2,1H3
InChIKeyZXEZWLYAHQIROQ-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.68
Rot. Bonds1

About 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one

2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one (PubChem CID 118541406) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one
PubChem CID118541406
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one
SMILESCC1CNC(Cl)C1c1cc(=O)c2ccccc2o1
InChIInChI=1S/C14H14ClNO2/c1-8-7-16-14(15)13(8)12-6-10(17)9-4-2-3-5-11(9)18-12/h2-6,8,13-14,16H,7H2,1H3
InChIKeyZXEZWLYAHQIROQ-UHFFFAOYSA-N
XLogP2.68
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one?
The IUPAC name of 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one (CID 118541406) is 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one.
What is the SMILES notation for 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one?
The canonical SMILES for 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one is CC1CNC(Cl)C1c1cc(=O)c2ccccc2o1.
What is the InChIKey of 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one?
The InChIKey is ZXEZWLYAHQIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-8-7-16-14(15)13(8)12-6-10(17)9-4-2-3-5-11(9)18-12/h2-6,8,13-14,16H,7H2,1H3.
What are the key properties of 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one?
2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one has a molecular weight of 263.72 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylpyrrolidin-3-yl)chromen-4-one is sourced from PubChem (CID 118541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).