1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol

C9H13N3O3 — CID 177472638

IUPAC1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol
SMILESCC(O)C1CC(C2=NCC/C2=N\O)=NO1
InChIInChI=1S/C9H13N3O3/c1-5(13)8-4-7(12-15-8)9-6(11-14)2-3-10-9/h5,8,13-14H,2-4H2,1H3/b11-6+
InChIKeyHKQOJRMJTVOUMA-IZZDOVSWSA-N
MW211.22 g/mol
LogP0.19
Rot. Bonds2

About 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol

1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol (PubChem CID 177472638) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol
PubChem CID177472638
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol
SMILESCC(O)C1CC(C2=NCC/C2=N\O)=NO1
InChIInChI=1S/C9H13N3O3/c1-5(13)8-4-7(12-15-8)9-6(11-14)2-3-10-9/h5,8,13-14H,2-4H2,1H3/b11-6+
InChIKeyHKQOJRMJTVOUMA-IZZDOVSWSA-N
XLogP0.19
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol?
The IUPAC name of 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol (CID 177472638) is 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol.
What is the SMILES notation for 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol?
The canonical SMILES for 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol is CC(O)C1CC(C2=NCC/C2=N\O)=NO1.
What is the InChIKey of 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol?
The InChIKey is HKQOJRMJTVOUMA-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(13)8-4-7(12-15-8)9-6(11-14)2-3-10-9/h5,8,13-14H,2-4H2,1H3/b11-6+.
What are the key properties of 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol?
1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol has a molecular weight of 211.22 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4E)-4-hydroxyimino-2,3-dihydropyrrol-5-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethanol is sourced from PubChem (CID 177472638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).