1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea

C11H12FN3O3 — CID 19426836

IUPAC1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C11H12FN3O3/c12-8-3-1-7(2-4-8)10-5-9(18-14-10)6-15(17)11(13)16/h1-4,9,17H,5-6H2,(H2,13,16)
InChIKeyKQPCKKDUUWXNMN-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.09
Rot. Bonds3

About 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea

1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea (PubChem CID 19426836) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
PubChem CID19426836
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C11H12FN3O3/c12-8-3-1-7(2-4-8)10-5-9(18-14-10)6-15(17)11(13)16/h1-4,9,17H,5-6H2,(H2,13,16)
InChIKeyKQPCKKDUUWXNMN-UHFFFAOYSA-N
XLogP1.09
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea (CID 19426836) is 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea is NC(=O)N(O)CC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
The InChIKey is KQPCKKDUUWXNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c12-8-3-1-7(2-4-8)10-5-9(18-14-10)6-15(17)11(13)16/h1-4,9,17H,5-6H2,(H2,13,16).
What are the key properties of 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea?
1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea has a molecular weight of 253.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 19426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).