2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one

C12H12ClNO — CID 138058764

IUPAC2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one
SMILESCC1=CC2C(=O)C=C(CCl)N=C2C(C)=C1
InChIInChI=1S/C12H12ClNO/c1-7-3-8(2)12-10(4-7)11(15)5-9(6-13)14-12/h3-5,10H,6H2,1-2H3
InChIKeyRHICSAKHSRXSCG-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.66
Rot. Bonds1

About 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one

2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one (PubChem CID 138058764) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one
PubChem CID138058764
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one
SMILESCC1=CC2C(=O)C=C(CCl)N=C2C(C)=C1
InChIInChI=1S/C12H12ClNO/c1-7-3-8(2)12-10(4-7)11(15)5-9(6-13)14-12/h3-5,10H,6H2,1-2H3
InChIKeyRHICSAKHSRXSCG-UHFFFAOYSA-N
XLogP2.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.66
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

2,6,8-trimethyl-4aH-quinolin-4-one
CID 178203272
2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
CID 100966393
6-chloro-2-(chloromethyl)-6H-quinolin-4-one
CID 73403338
2-heptyl-4aH-quinolin-4-one
CID 78178442
2,6-dimethyl-3-nitro-3H-pyridin-4-one
CID 78198784
6-fluoro-2-methyl-4aH-quinolin-4-one
CID 71650445
6,8-dichloro-2-methyl-8H-quinolin-4-one
CID 76844816
methyl 6,8-dichloro-4-oxo-4aH-quinoline-2-carboxylate
CID 71650588
3,6,7-trimethyl-4aH-quinoxalin-2-one
CID 138059173
5-chloro-1,3-dimethylcyclopenta-1,3-diene
CID 174422418
(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione
CID 99947099
ethane;1,3,5,6-tetramethylcyclohexa-1,3-diene
CID 142929908

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one?
The IUPAC name of 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one (CID 138058764) is 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one is CC1=CC2C(=O)C=C(CCl)N=C2C(C)=C1.
What is the InChIKey of 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one?
The InChIKey is RHICSAKHSRXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-7-3-8(2)12-10(4-7)11(15)5-9(6-13)14-12/h3-5,10H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one?
2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one has a molecular weight of 221.69 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,8-dimethyl-4aH-quinolin-4-one is sourced from PubChem (CID 138058764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).