3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole

C10H6Cl2INO — CID 119091467

IUPAC3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole
SMILESClc1ccc(-c2cc(CI)on2)cc1Cl
InChIInChI=1S/C10H6Cl2INO/c11-8-2-1-6(3-9(8)12)10-4-7(5-13)15-14-10/h1-4H,5H2
InChIKeyAGADEWZMCQNBSN-UHFFFAOYSA-N
MW353.97 g/mol
LogP4.58
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole

3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole (PubChem CID 119091467) has the molecular formula C10H6Cl2INO and a molecular weight of 353.97 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole
PubChem CID119091467
Molecular FormulaC10H6Cl2INO
Molecular Weight353.97 g/mol
Exact Mass352.89
IUPAC Name3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole
SMILESClc1ccc(-c2cc(CI)on2)cc1Cl
InChIInChI=1S/C10H6Cl2INO/c11-8-2-1-6(3-9(8)12)10-4-7(5-13)15-14-10/h1-4H,5H2
InChIKeyAGADEWZMCQNBSN-UHFFFAOYSA-N
XLogP4.58
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 54.58
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

5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 64787197
[3-(3-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methanamine
CID 106818757
2-[3-(3-bromo-4-chlorophenyl)-1,2-oxazol-5-yl]ethanol
CID 83241618
3-[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-1-ol
CID 113374656
4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile
CID 67168307
2-[3-(4-propan-2-ylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82294611
5-[(2-chlorophenoxy)methyl]-3-(4-chlorophenyl)-1,2-oxazole
CID 146097170
[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 2726656
5-(bromomethyl)-3-(2,3,6-trichlorophenyl)-1,2-oxazole
CID 166596940
2,5-dichloro-N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]benzenesulfonamide
CID 1480826
[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
CID 10490065
5-chloro-3-(4-iodophenyl)-1,2-oxazole
CID 18612669

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole (CID 119091467) is 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole is Clc1ccc(-c2cc(CI)on2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole?
The InChIKey is AGADEWZMCQNBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2INO/c11-8-2-1-6(3-9(8)12)10-4-7(5-13)15-14-10/h1-4H,5H2.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole?
3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole has a molecular weight of 353.97 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole is sourced from PubChem (CID 119091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).