3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one

C14H8Cl2INO2 — CID 79787232

IUPAC3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2INO2/c15-10-3-1-8(5-11(10)16)7-18-12-4-2-9(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyDFNQTLQLTZUESF-UHFFFAOYSA-N
MW420.03 g/mol
LogP4.55
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one

3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (PubChem CID 79787232) has the molecular formula C14H8Cl2INO2 and a molecular weight of 420.03 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
PubChem CID79787232
Molecular FormulaC14H8Cl2INO2
Molecular Weight420.03 g/mol
Exact Mass418.90
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2INO2/c15-10-3-1-8(5-11(10)16)7-18-12-4-2-9(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyDFNQTLQLTZUESF-UHFFFAOYSA-N
XLogP4.55
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.03
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (CID 79787232) is 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is O=c1oc2cc(I)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The InChIKey is DFNQTLQLTZUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2INO2/c15-10-3-1-8(5-11(10)16)7-18-12-4-2-9(17)6-13(12)20-14(18)19/h1-6H,7H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one has a molecular weight of 420.03 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 79787232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).