1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone

C11H16ClNO — CID 66794369

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCC2CCCC=C21
InChIInChI=1S/C11H16ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h6,9H,1-5,7-8H2
InChIKeyBHIPCMAJNKORGD-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.53
Rot. Bonds1

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone (PubChem CID 66794369) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
PubChem CID66794369
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCC2CCCC=C21
InChIInChI=1S/C11H16ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h6,9H,1-5,7-8H2
InChIKeyBHIPCMAJNKORGD-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.53
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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
CID 66794672
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 66794544
1-(3,4,4a,5-tetrahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 70604856
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 66794253
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
CID 66795109
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794939
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(9H-fluoren-9-yl)-5-oxopentanamide
CID 123491834

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone (CID 66794369) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone is O=C(CCl)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone?
The InChIKey is BHIPCMAJNKORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h6,9H,1-5,7-8H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone has a molecular weight of 213.71 g/mol, XLogP of 2.53, 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,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone is sourced from PubChem (CID 66794369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).