2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride

C16H20ClNO3 — CID 82522152

IUPAC2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESO=C(Cl)Cc1cc2c(n(CC3CCCO3)c1=O)CCCC2
InChIInChI=1S/C16H20ClNO3/c17-15(19)9-12-8-11-4-1-2-6-14(11)18(16(12)20)10-13-5-3-7-21-13/h8,13H,1-7,9-10H2
InChIKeyPRWWUJGQWRZTKU-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.21
Rot. Bonds4

About 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride

2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (PubChem CID 82522152) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.

Molecular Properties

Compound Name2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
PubChem CID82522152
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESO=C(Cl)Cc1cc2c(n(CC3CCCO3)c1=O)CCCC2
InChIInChI=1S/C16H20ClNO3/c17-15(19)9-12-8-11-4-1-2-6-14(11)18(16(12)20)10-13-5-3-7-21-13/h8,13H,1-7,9-10H2
InChIKeyPRWWUJGQWRZTKU-UHFFFAOYSA-N
XLogP2.21
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile
CID 82522163
3-[(cyclopropylamino)methyl]-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522730
1-(oxolan-2-ylmethyl)-3-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 82522169
3-acetyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522716
2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbohydrazide
CID 82522709
3-(aminomethyl)-6-methyl-1-(oxolan-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521728
6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 82521737
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428653
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
5-cyclopropyl-2-(oxolan-2-ylmethyl)-1H-pyrazol-3-one
CID 121214210
4-[(4-fluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428553

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The IUPAC name of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (CID 82522152) is 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.
What is the SMILES notation for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The canonical SMILES for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is O=C(Cl)Cc1cc2c(n(CC3CCCO3)c1=O)CCCC2.
What is the InChIKey of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The InChIKey is PRWWUJGQWRZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-15(19)9-12-8-11-4-1-2-6-14(11)18(16(12)20)10-13-5-3-7-21-13/h8,13H,1-7,9-10H2.
What are the key properties of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride has a molecular weight of 309.79 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is sourced from PubChem (CID 82522152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).