4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole

C21H28N6O7 — CID 174667114

IUPAC4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole
SMILESC1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1cnoc1.c1cnoc1
InChIInChI=1S/C6H7NO.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H
InChIKeyBDWRJKHRCVNUCE-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.33
Rot. Bonds2

About 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole

4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole (PubChem CID 174667114) has the molecular formula C21H28N6O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole
PubChem CID174667114
Molecular FormulaC21H28N6O7
Molecular Weight476.49 g/mol
Exact Mass476.20
IUPAC Name4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole
SMILESC1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1cnoc1.c1cnoc1
InChIInChI=1S/C6H7NO.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H
InChIKeyBDWRJKHRCVNUCE-UHFFFAOYSA-N
XLogP2.33
TPSA166.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole?
The IUPAC name of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole (CID 174667114) is 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole is C1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1cnoc1.c1cnoc1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole?
The InChIKey is BDWRJKHRCVNUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H.
What are the key properties of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole?
4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole has a molecular weight of 476.49 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole is sourced from PubChem (CID 174667114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).