2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one

C18H18INO — CID 89244384

IUPAC2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one
SMILESO=C1c2ccc(Cc3ccccc3)nc2CCC1CCI
InChIInChI=1S/C18H18INO/c19-11-10-14-6-9-17-16(18(14)21)8-7-15(20-17)12-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2
InChIKeyBBMPPBPWYNZGAA-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.24
Rot. Bonds4

About 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one

2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one (PubChem CID 89244384) has the molecular formula C18H18INO and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one
PubChem CID89244384
Molecular FormulaC18H18INO
Molecular Weight391.25 g/mol
Exact Mass391.04
IUPAC Name2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one
SMILESO=C1c2ccc(Cc3ccccc3)nc2CCC1CCI
InChIInChI=1S/C18H18INO/c19-11-10-14-6-9-17-16(18(14)21)8-7-15(20-17)12-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2
InChIKeyBBMPPBPWYNZGAA-UHFFFAOYSA-N
XLogP4.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one (CID 89244384) is 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one is O=C1c2ccc(Cc3ccccc3)nc2CCC1CCI.
What is the InChIKey of 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is BBMPPBPWYNZGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO/c19-11-10-14-6-9-17-16(18(14)21)8-7-15(20-17)12-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2.
What are the key properties of 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one?
2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 391.25 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(2-iodoethyl)-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 89244384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).