1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one

C16H15IN2O — CID 82009512

IUPAC1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2ccccc2N(Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C16H15IN2O/c1-18-11-13-4-2-3-5-15(13)19(16(18)20)10-12-6-8-14(17)9-7-12/h2-9H,10-11H2,1H3
InChIKeyHPRBPXOUMICVJJ-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.86
Rot. Bonds2

About 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one

1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one (PubChem CID 82009512) has the molecular formula C16H15IN2O and a molecular weight of 378.21 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one
PubChem CID82009512
Molecular FormulaC16H15IN2O
Molecular Weight378.21 g/mol
Exact Mass378.02
IUPAC Name1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one
SMILESCN1Cc2ccccc2N(Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C16H15IN2O/c1-18-11-13-4-2-3-5-15(13)19(16(18)20)10-12-6-8-14(17)9-7-12/h2-9H,10-11H2,1H3
InChIKeyHPRBPXOUMICVJJ-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The IUPAC name of 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one (CID 82009512) is 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one is CN1Cc2ccccc2N(Cc2ccc(I)cc2)C1=O.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
The InChIKey is HPRBPXOUMICVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O/c1-18-11-13-4-2-3-5-15(13)19(16(18)20)10-12-6-8-14(17)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one?
1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one has a molecular weight of 378.21 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one is sourced from PubChem (CID 82009512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).