1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone

C11H14ClNO — CID 70604856

IUPAC1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCC2CC=CC=C21
InChIInChI=1S/C11H14ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h1-2,6,9H,3-5,7-8H2
InChIKeyAACPXALUMMCZFO-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.31
Rot. Bonds1

About 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone

1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone (PubChem CID 70604856) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone
PubChem CID70604856
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCC2CC=CC=C21
InChIInChI=1S/C11H14ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h1-2,6,9H,3-5,7-8H2
InChIKeyAACPXALUMMCZFO-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
CID 140970250
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
CID 67900144
N-[4-(3,4,4a,5-tetrahydro-2H-quinoline-1-carbonyl)phenyl]-2-(tert-butylamino)acetamide
CID 70061457
1-(2-methylprop-2-enyl)-3,4,4a,5-tetrahydro-2H-quinoline
CID 67901449
1-butyl-3,4,4a,5-tetrahydro-2H-quinoline
CID 70628816
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
1-hydroxy-3,4,4a,5-tetrahydro-2H-quinoline-2-carboxylic acid
CID 154430045
2-(2,3,3a,4-tetrahydroindol-1-yl)benzamide
CID 67271325
1,3,3a,4-tetrahydroisoindole-2-carboxamide
CID 153489139
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 66794544
1,2,3,4,4a,5-hexahydronaphthalen-1-ol
CID 91026557

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone?
The IUPAC name of 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone (CID 70604856) is 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone is O=C(CCl)N1CCCC2CC=CC=C21.
What is the InChIKey of 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone?
The InChIKey is AACPXALUMMCZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h1-2,6,9H,3-5,7-8H2.
What are the key properties of 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone?
1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone has a molecular weight of 211.69 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone is sourced from PubChem (CID 70604856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).