1-(3-chloropyrrolidin-1-yl)hexan-1-one

C10H18ClNO — CID 63394452

IUPAC1-(3-chloropyrrolidin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCC(Cl)C1
InChIInChI=1S/C10H18ClNO/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h9H,2-8H2,1H3
InChIKeyDLLSMWHKNJLLKG-UHFFFAOYSA-N
MW203.71 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-chloropyrrolidin-1-yl)hexan-1-one

1-(3-chloropyrrolidin-1-yl)hexan-1-one (PubChem CID 63394452) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 1-(3-chloropyrrolidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3-chloropyrrolidin-1-yl)hexan-1-one
PubChem CID63394452
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name1-(3-chloropyrrolidin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCC(Cl)C1
InChIInChI=1S/C10H18ClNO/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h9H,2-8H2,1H3
InChIKeyDLLSMWHKNJLLKG-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
1-(4-amino-3-methylpiperidin-1-yl)octan-1-one
CID 79880598
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818219
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrrolidin-1-yl)hexan-1-one?
The IUPAC name of 1-(3-chloropyrrolidin-1-yl)hexan-1-one (CID 63394452) is 1-(3-chloropyrrolidin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(3-chloropyrrolidin-1-yl)hexan-1-one?
The canonical SMILES for 1-(3-chloropyrrolidin-1-yl)hexan-1-one is CCCCCC(=O)N1CCC(Cl)C1.
What is the InChIKey of 1-(3-chloropyrrolidin-1-yl)hexan-1-one?
The InChIKey is DLLSMWHKNJLLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h9H,2-8H2,1H3.
What are the key properties of 1-(3-chloropyrrolidin-1-yl)hexan-1-one?
1-(3-chloropyrrolidin-1-yl)hexan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrrolidin-1-yl)hexan-1-one is sourced from PubChem (CID 63394452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).