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

C15H20ClNO3 — CID 82522177

IUPAC2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESCOCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO3/c1-20-8-4-7-17-13-6-3-2-5-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3
InChIKeyZJNAGDQNUFSPDN-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.07
Rot. Bonds6

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

2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (PubChem CID 82522177) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
PubChem CID82522177
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride
SMILESCOCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO3/c1-20-8-4-7-17-13-6-3-2-5-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3
InChIKeyZJNAGDQNUFSPDN-UHFFFAOYSA-N
XLogP2.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The IUPAC name of 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride (CID 82522177) is 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The canonical SMILES for 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is COCCCn1c2c(cc(CC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
The InChIKey is ZJNAGDQNUFSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-20-8-4-7-17-13-6-3-2-5-11(13)9-12(15(17)19)10-14(16)18/h9H,2-8,10H2,1H3.
What are the key properties of 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride?
2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride has a molecular weight of 297.78 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl]acetyl chloride is sourced from PubChem (CID 82522177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).