3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one

C13H18ClNO — CID 82522536

IUPAC3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c2c(cc(CCl)c1=O)CCCC2
InChIInChI=1S/C13H18ClNO/c1-2-7-15-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h8H,2-7,9H2,1H3
InChIKeyDYYYXQMDDAIOHR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.88
Rot. Bonds3

About 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one

3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522536) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522536
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c2c(cc(CCl)c1=O)CCCC2
InChIInChI=1S/C13H18ClNO/c1-2-7-15-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h8H,2-7,9H2,1H3
InChIKeyDYYYXQMDDAIOHR-UHFFFAOYSA-N
XLogP2.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethyl-5,6,7,8-tetrahydroquinolin-2-one
CID 13169244
3-(chloromethyl)-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522757
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
3-(1-butyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
CID 82522396
3-(aminomethyl)-1-pentyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522932
1-pentyl-3-(propylaminomethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522314
3-(aminomethyl)-1-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
CID 82189202
1-ethyl-3-(propylaminomethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522595
3-(ethylaminomethyl)-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522286
3-[amino(phenyl)methyl]-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522528
3-(piperazine-1-carbonyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522532
1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde
CID 89153702

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one (CID 82522536) is 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one is CCCn1c2c(cc(CCl)c1=O)CCCC2.
What is the InChIKey of 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is DYYYXQMDDAIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-7-15-12-6-4-3-5-10(12)8-11(9-14)13(15)16/h8H,2-7,9H2,1H3.
What are the key properties of 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one?
3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-propyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).