2,3,6-trimethylquinoline-4-carbonyl chloride

C13H12ClNO — CID 146553345

IUPAC2,3,6-trimethylquinoline-4-carbonyl chloride
SMILESCc1ccc2nc(C)c(C)c(C(=O)Cl)c2c1
InChIInChI=1S/C13H12ClNO/c1-7-4-5-11-10(6-7)12(13(14)16)8(2)9(3)15-11/h4-6H,1-3H3
InChIKeyPBKMEWFUJIPMKL-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.54
Rot. Bonds1

About 2,3,6-trimethylquinoline-4-carbonyl chloride

2,3,6-trimethylquinoline-4-carbonyl chloride (PubChem CID 146553345) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 2,3,6-trimethylquinoline-4-carbonyl chloride.

Molecular Properties

Compound Name2,3,6-trimethylquinoline-4-carbonyl chloride
PubChem CID146553345
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name2,3,6-trimethylquinoline-4-carbonyl chloride
SMILESCc1ccc2nc(C)c(C)c(C(=O)Cl)c2c1
InChIInChI=1S/C13H12ClNO/c1-7-4-5-11-10(6-7)12(13(14)16)8(2)9(3)15-11/h4-6H,1-3H3
InChIKeyPBKMEWFUJIPMKL-UHFFFAOYSA-N
XLogP3.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroisoindol-2-yl-(2,3,6-trimethylquinolin-4-yl)methanone
CID 72873941
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
3,4-dichloro-2,6-dimethylquinoline
CID 54483448
2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 97198391
1-(6-tert-butyl-2,3-dimethylquinolin-4-yl)ethanone
CID 175328569
4,6-dimethylquinazoline-2-carboxylic acid
CID 84776717
furan-3-yl-[4-(2,3,6-trimethylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 72924231
(4-thiomorpholin-4-ylpiperidin-1-yl)-(2,3,6-trimethylquinolin-4-yl)methanone
CID 72862430
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3,6-trimethylquinolin-4-yl)methanone;dihydrochloride
CID 154899877
4-chloro-6-methylquinoline-2-carboxamide
CID 14991372
3-ethyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one
CID 72903841
N-[(3R)-1-acetylpiperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
CID 97274873

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethylquinoline-4-carbonyl chloride?
The IUPAC name of 2,3,6-trimethylquinoline-4-carbonyl chloride (CID 146553345) is 2,3,6-trimethylquinoline-4-carbonyl chloride.
What is the SMILES notation for 2,3,6-trimethylquinoline-4-carbonyl chloride?
The canonical SMILES for 2,3,6-trimethylquinoline-4-carbonyl chloride is Cc1ccc2nc(C)c(C)c(C(=O)Cl)c2c1.
What is the InChIKey of 2,3,6-trimethylquinoline-4-carbonyl chloride?
The InChIKey is PBKMEWFUJIPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-7-4-5-11-10(6-7)12(13(14)16)8(2)9(3)15-11/h4-6H,1-3H3.
What are the key properties of 2,3,6-trimethylquinoline-4-carbonyl chloride?
2,3,6-trimethylquinoline-4-carbonyl chloride has a molecular weight of 233.70 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethylquinoline-4-carbonyl chloride is sourced from PubChem (CID 146553345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).