2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane

C10H9ClI3NO — CID 123966793

IUPAC2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane
SMILESCC(I)(I)I.Cc1ccc2oc(Cl)nc2c1
InChIInChI=1S/C8H6ClNO.C2H3I3/c1-5-2-3-7-6(4-5)10-8(9)11-7;1-2(3,4)5/h2-4H,1H3;1H3
InChIKeyJUXMHZXNDJZLBQ-UHFFFAOYSA-N
MW575.35 g/mol
LogP5.75
Rot. Bonds

About 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane

2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane (PubChem CID 123966793) has the molecular formula C10H9ClI3NO and a molecular weight of 575.35 g/mol. Its IUPAC name is 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane.

Molecular Properties

Compound Name2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane
PubChem CID123966793
Molecular FormulaC10H9ClI3NO
Molecular Weight575.35 g/mol
Exact Mass574.75
IUPAC Name2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane
SMILESCC(I)(I)I.Cc1ccc2oc(Cl)nc2c1
InChIInChI=1S/C8H6ClNO.C2H3I3/c1-5-2-3-7-6(4-5)10-8(9)11-7;1-2(3,4)5/h2-4H,1H3;1H3
InChIKeyJUXMHZXNDJZLBQ-UHFFFAOYSA-N
XLogP5.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 55.75
H-Bond Donors ≤ 50
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

2-chloro-6-methyl-1,3-benzoxazole
CID 10678666
2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole
CID 63488342
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847
2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine
CID 62048509
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-(5-methyl-1,3-benzoxazol-2-yl)thiophen-3-amine
CID 60919181
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane?
The IUPAC name of 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane (CID 123966793) is 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane.
What is the SMILES notation for 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane?
The canonical SMILES for 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane is CC(I)(I)I.Cc1ccc2oc(Cl)nc2c1.
What is the InChIKey of 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane?
The InChIKey is JUXMHZXNDJZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO.C2H3I3/c1-5-2-3-7-6(4-5)10-8(9)11-7;1-2(3,4)5/h2-4H,1H3;1H3.
What are the key properties of 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane?
2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane has a molecular weight of 575.35 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane is sourced from PubChem (CID 123966793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).