2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron

C16H19FeN2O2- — CID 177499917

IUPAC2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron
SMILESCC1(C)COC(c2[c-]c(C3=NC(C)(C)CO3)ccc2)=N1.[Fe]
InChIInChI=1S/C16H19N2O2.Fe/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14;/h5-7H,9-10H2,1-4H3;/q-1;
InChIKeyCHGVYPQQCTYFQU-UHFFFAOYSA-N
MW327.19 g/mol
LogP2.60
Rot. Bonds2

About 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron

2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron (PubChem CID 177499917) has the molecular formula C16H19FeN2O2- and a molecular weight of 327.19 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron
PubChem CID177499917
Molecular FormulaC16H19FeN2O2-
Molecular Weight327.19 g/mol
Exact Mass327.08
IUPAC Name2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron
SMILESCC1(C)COC(c2[c-]c(C3=NC(C)(C)CO3)ccc2)=N1.[Fe]
InChIInChI=1S/C16H19N2O2.Fe/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14;/h5-7H,9-10H2,1-4H3;/q-1;
InChIKeyCHGVYPQQCTYFQU-UHFFFAOYSA-N
XLogP2.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron?
The IUPAC name of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron (CID 177499917) is 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron.
What is the SMILES notation for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron?
The canonical SMILES for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron is CC1(C)COC(c2[c-]c(C3=NC(C)(C)CO3)ccc2)=N1.[Fe].
What is the InChIKey of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron?
The InChIKey is CHGVYPQQCTYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O2.Fe/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14;/h5-7H,9-10H2,1-4H3;/q-1;.
What are the key properties of 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron?
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron has a molecular weight of 327.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzene-2-id-1-yl]-4,4-dimethyl-5H-1,3-oxazole;iron is sourced from PubChem (CID 177499917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).