1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one

C18H18INO — CID 79783150

IUPAC1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
SMILESCc1ccc(C)c(CN2C(=O)CCc3cc(I)ccc32)c1
InChIInChI=1S/C18H18INO/c1-12-3-4-13(2)15(9-12)11-20-17-7-6-16(19)10-14(17)5-8-18(20)21/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyKZKHJRSMTVRNGQ-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.39
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one

1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one (PubChem CID 79783150) has the molecular formula C18H18INO and a molecular weight of 391.25 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
PubChem CID79783150
Molecular FormulaC18H18INO
Molecular Weight391.25 g/mol
Exact Mass391.04
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
SMILESCc1ccc(C)c(CN2C(=O)CCc3cc(I)ccc32)c1
InChIInChI=1S/C18H18INO/c1-12-3-4-13(2)15(9-12)11-20-17-7-6-16(19)10-14(17)5-8-18(20)21/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyKZKHJRSMTVRNGQ-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79784832
1-[(2,6-difluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 114935100
1-[(4-fluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79785399
1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione
CID 66062258
6-amino-1-[(2-methylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 43446579
1-[(3,4-dichlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79783131
6-amino-1-[(2-chloro-4-methylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 106863380
1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787632
1-[(3-bromo-5-fluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79783152
3-amino-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
CID 82159012
6-(6-iodo-2-oxo-3,4-dihydroquinolin-1-yl)hexanoic acid
CID 79784361
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one
CID 123588520

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one (CID 79783150) is 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one is Cc1ccc(C)c(CN2C(=O)CCc3cc(I)ccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one?
The InChIKey is KZKHJRSMTVRNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO/c1-12-3-4-13(2)15(9-12)11-20-17-7-6-16(19)10-14(17)5-8-18(20)21/h3-4,6-7,9-10H,5,8,11H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one?
1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one has a molecular weight of 391.25 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 79783150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).