4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole

C12H14INO — CID 89185474

IUPAC4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
SMILESCc1oc(C2=CCC(C)C=C2)nc1CI
InChIInChI=1S/C12H14INO/c1-8-3-5-10(6-4-8)12-14-11(7-13)9(2)15-12/h3,5-6,8H,4,7H2,1-2H3
InChIKeyYSSDZCSSCSYPRN-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.90
Rot. Bonds2

About 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole

4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole (PubChem CID 89185474) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
PubChem CID89185474
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
SMILESCc1oc(C2=CCC(C)C=C2)nc1CI
InChIInChI=1S/C12H14INO/c1-8-3-5-10(6-4-8)12-14-11(7-13)9(2)15-12/h3,5-6,8H,4,7H2,1-2H3
InChIKeyYSSDZCSSCSYPRN-UHFFFAOYSA-N
XLogP3.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The IUPAC name of 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole (CID 89185474) is 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole.
What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The canonical SMILES for 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole is Cc1oc(C2=CCC(C)C=C2)nc1CI.
What is the InChIKey of 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The InChIKey is YSSDZCSSCSYPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO/c1-8-3-5-10(6-4-8)12-14-11(7-13)9(2)15-12/h3,5-6,8H,4,7H2,1-2H3.
What are the key properties of 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole has a molecular weight of 315.15 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole is sourced from PubChem (CID 89185474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).