6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

C16H14ClIN2O — CID 82010538

IUPAC6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)c3ccccc3I)ccc2NC1=O
InChIInChI=1S/C16H14ClIN2O/c1-20-9-11-8-10(6-7-14(11)19-16(20)21)15(17)12-4-2-3-5-13(12)18/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeySNUZDDSOJAIZFW-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.60
Rot. Bonds2

About 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82010538) has the molecular formula C16H14ClIN2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82010538
Molecular FormulaC16H14ClIN2O
Molecular Weight412.66 g/mol
Exact Mass411.98
IUPAC Name6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)c3ccccc3I)ccc2NC1=O
InChIInChI=1S/C16H14ClIN2O/c1-20-9-11-8-10(6-7-14(11)19-16(20)21)15(17)12-4-2-3-5-13(12)18/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeySNUZDDSOJAIZFW-UHFFFAOYSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 82010538) is 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Cl)c3ccccc3I)ccc2NC1=O.
What is the InChIKey of 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is SNUZDDSOJAIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O/c1-20-9-11-8-10(6-7-14(11)19-16(20)21)15(17)12-4-2-3-5-13(12)18/h2-8,15H,9H2,1H3,(H,19,21).
What are the key properties of 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 412.66 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82010538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).