2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride

C15H20ClNO2 — CID 82522295

IUPAC2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
SMILESCCCCCn1c2c(cc(C(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-2-3-6-9-17-13-8-5-4-7-11(13)10-12(14(16)18)15(17)19/h10H,2-9H2,1H3
InChIKeyKVNSMMQPLFAYRQ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.30
Rot. Bonds5

About 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride

2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride (PubChem CID 82522295) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride.

Molecular Properties

Compound Name2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
PubChem CID82522295
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
SMILESCCCCCn1c2c(cc(C(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C15H20ClNO2/c1-2-3-6-9-17-13-8-5-4-7-11(13)10-12(14(16)18)15(17)19/h10H,2-9H2,1H3
InChIKeyKVNSMMQPLFAYRQ-UHFFFAOYSA-N
XLogP3.30
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The IUPAC name of 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride (CID 82522295) is 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride.
What is the SMILES notation for 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The canonical SMILES for 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride is CCCCCn1c2c(cc(C(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
The InChIKey is KVNSMMQPLFAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-6-9-17-13-8-5-4-7-11(13)10-12(14(16)18)15(17)19/h10H,2-9H2,1H3.
What are the key properties of 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride?
2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride has a molecular weight of 281.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-pentyl-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride is sourced from PubChem (CID 82522295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).