2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone

C14H18ClNO — CID 3144307

IUPAC2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCC1CC(C)(C)N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3
InChIKeyYPFUVGDVQKAHTE-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.54
Rot. Bonds1

About 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone

2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (PubChem CID 3144307) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
PubChem CID3144307
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCC1CC(C)(C)N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3
InChIKeyYPFUVGDVQKAHTE-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (CID 3144307) is 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is CC1CC(C)(C)N(C(=O)CCl)c2ccccc21.
What is the InChIKey of 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The InChIKey is YPFUVGDVQKAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone has a molecular weight of 251.76 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is sourced from PubChem (CID 3144307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).