4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one

C15H11ClINO2 — CID 79785245

IUPAC4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(I)ccc2N1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClINO2/c16-12-4-2-1-3-10(12)8-18-13-6-5-11(17)7-14(13)20-9-15(18)19/h1-7H,8-9H2
InChIKeyZFVFIRPECUFCEO-UHFFFAOYSA-N
MW399.62 g/mol
LogP3.87
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one

4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one (PubChem CID 79785245) has the molecular formula C15H11ClINO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
PubChem CID79785245
Molecular FormulaC15H11ClINO2
Molecular Weight399.62 g/mol
Exact Mass398.95
IUPAC Name4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(I)ccc2N1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClINO2/c16-12-4-2-1-3-10(12)8-18-13-6-5-11(17)7-14(13)20-9-15(18)19/h1-7H,8-9H2
InChIKeyZFVFIRPECUFCEO-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one (CID 79785245) is 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one is O=C1COc2cc(I)ccc2N1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
The InChIKey is ZFVFIRPECUFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO2/c16-12-4-2-1-3-10(12)8-18-13-6-5-11(17)7-14(13)20-9-15(18)19/h1-7H,8-9H2.
What are the key properties of 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one?
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one has a molecular weight of 399.62 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 79785245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).