6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one

C14H9ClINO2 — CID 61084010

IUPAC6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cccc(I)c3)cc2o1
InChIInChI=1S/C14H9ClINO2/c15-13(8-2-1-3-10(16)6-8)9-4-5-11-12(7-9)19-14(18)17-11/h1-7,13H,(H,17,18)
InChIKeyFZJXPTZHDMZGCG-UHFFFAOYSA-N
MW385.59 g/mol
LogP4.05
Rot. Bonds2

About 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61084010) has the molecular formula C14H9ClINO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61084010
Molecular FormulaC14H9ClINO2
Molecular Weight385.59 g/mol
Exact Mass384.94
IUPAC Name6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cccc(I)c3)cc2o1
InChIInChI=1S/C14H9ClINO2/c15-13(8-2-1-3-10(16)6-8)9-4-5-11-12(7-9)19-14(18)17-11/h1-7,13H,(H,17,18)
InChIKeyFZJXPTZHDMZGCG-UHFFFAOYSA-N
XLogP4.05
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
CID 61084407
6-[(2,6-difluorophenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089170
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 61084010) is 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)c3cccc(I)c3)cc2o1.
What is the InChIKey of 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FZJXPTZHDMZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClINO2/c15-13(8-2-1-3-10(16)6-8)9-4-5-11-12(7-9)19-14(18)17-11/h1-7,13H,(H,17,18).
What are the key properties of 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 385.59 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61084010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).