3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

C13H16ClNO2 — CID 82522605

IUPAC3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C13H16ClNO2/c1-15-11-5-3-2-4-9(11)8-10(13(15)17)6-7-12(14)16/h8H,2-7H2,1H3
InChIKeyRANDLDFFJMAYDE-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.96
Rot. Bonds3

About 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride

3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (PubChem CID 82522605) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
PubChem CID82522605
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride
SMILESCn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2
InChIInChI=1S/C13H16ClNO2/c1-15-11-5-3-2-4-9(11)8-10(13(15)17)6-7-12(14)16/h8H,2-7H2,1H3
InChIKeyRANDLDFFJMAYDE-UHFFFAOYSA-N
XLogP1.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The IUPAC name of 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride (CID 82522605) is 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride.
What is the SMILES notation for 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The canonical SMILES for 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is Cn1c2c(cc(CCC(=O)Cl)c1=O)CCCC2.
What is the InChIKey of 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
The InChIKey is RANDLDFFJMAYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-11-5-3-2-4-9(11)8-10(13(15)17)6-7-12(14)16/h8H,2-7H2,1H3.
What are the key properties of 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride?
3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride has a molecular weight of 253.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)propanoyl chloride is sourced from PubChem (CID 82522605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).