[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone

C17H22ClNO2 — CID 63591261

IUPAC[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccccc2C1)N1CCCC1CCCCl
InChIInChI=1S/C17H22ClNO2/c18-9-3-6-15-7-4-10-19(15)17(20)14-11-13-5-1-2-8-16(13)21-12-14/h1-2,5,8,14-15H,3-4,6-7,9-12H2
InChIKeyWHDSBGFEONLMOS-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.25
Rot. Bonds4

About [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone

[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone (PubChem CID 63591261) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
PubChem CID63591261
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccccc2C1)N1CCCC1CCCCl
InChIInChI=1S/C17H22ClNO2/c18-9-3-6-15-7-4-10-19(15)17(20)14-11-13-5-1-2-8-16(13)21-12-14/h1-2,5,8,14-15H,3-4,6-7,9-12H2
InChIKeyWHDSBGFEONLMOS-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone (CID 63591261) is [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone.
What is the SMILES notation for [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The canonical SMILES for [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone is O=C(C1COc2ccccc2C1)N1CCCC1CCCCl.
What is the InChIKey of [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The InChIKey is WHDSBGFEONLMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-9-3-6-15-7-4-10-19(15)17(20)14-11-13-5-1-2-8-16(13)21-12-14/h1-2,5,8,14-15H,3-4,6-7,9-12H2.
What are the key properties of [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone has a molecular weight of 307.82 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone is sourced from PubChem (CID 63591261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).