5-(3-iodopropoxy)-1-methylquinolin-2-one

C13H14INO2 — CID 66960969

IUPAC5-(3-iodopropoxy)-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2c(OCCCI)cccc21
InChIInChI=1S/C13H14INO2/c1-15-11-4-2-5-12(17-9-3-8-14)10(11)6-7-13(15)16/h2,4-7H,3,8-9H2,1H3
InChIKeyRYNCBWXAWSZTDC-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.74
Rot. Bonds4

About 5-(3-iodopropoxy)-1-methylquinolin-2-one

5-(3-iodopropoxy)-1-methylquinolin-2-one (PubChem CID 66960969) has the molecular formula C13H14INO2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 5-(3-iodopropoxy)-1-methylquinolin-2-one.

Molecular Properties

Compound Name5-(3-iodopropoxy)-1-methylquinolin-2-one
PubChem CID66960969
Molecular FormulaC13H14INO2
Molecular Weight343.16 g/mol
Exact Mass343.01
IUPAC Name5-(3-iodopropoxy)-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2c(OCCCI)cccc21
InChIInChI=1S/C13H14INO2/c1-15-11-4-2-5-12(17-9-3-8-14)10(11)6-7-13(15)16/h2,4-7H,3,8-9H2,1H3
InChIKeyRYNCBWXAWSZTDC-UHFFFAOYSA-N
XLogP2.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodopropoxy)-1-methylquinolin-2-one?
The IUPAC name of 5-(3-iodopropoxy)-1-methylquinolin-2-one (CID 66960969) is 5-(3-iodopropoxy)-1-methylquinolin-2-one.
What is the SMILES notation for 5-(3-iodopropoxy)-1-methylquinolin-2-one?
The canonical SMILES for 5-(3-iodopropoxy)-1-methylquinolin-2-one is Cn1c(=O)ccc2c(OCCCI)cccc21.
What is the InChIKey of 5-(3-iodopropoxy)-1-methylquinolin-2-one?
The InChIKey is RYNCBWXAWSZTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2/c1-15-11-4-2-5-12(17-9-3-8-14)10(11)6-7-13(15)16/h2,4-7H,3,8-9H2,1H3.
What are the key properties of 5-(3-iodopropoxy)-1-methylquinolin-2-one?
5-(3-iodopropoxy)-1-methylquinolin-2-one has a molecular weight of 343.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodopropoxy)-1-methylquinolin-2-one is sourced from PubChem (CID 66960969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).