[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

C11H10N2O2 — CID 22894643

IUPAC[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILES[C-]#[N+]c1ccc(C2=NOC(CO)C2)cc1
InChIInChI=1S/C11H10N2O2/c1-12-9-4-2-8(3-5-9)11-6-10(7-14)15-13-11/h2-5,10,14H,6-7H2
InChIKeyJXJDVXXVGVQAAP-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.72
Rot. Bonds2

About [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (PubChem CID 22894643) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
PubChem CID22894643
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILES[C-]#[N+]c1ccc(C2=NOC(CO)C2)cc1
InChIInChI=1S/C11H10N2O2/c1-12-9-4-2-8(3-5-9)11-6-10(7-14)15-13-11/h2-5,10,14H,6-7H2
InChIKeyJXJDVXXVGVQAAP-UHFFFAOYSA-N
XLogP1.72
TPSA46.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (CID 22894643) is [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is [C-]#[N+]c1ccc(C2=NOC(CO)C2)cc1.
What is the InChIKey of [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The InChIKey is JXJDVXXVGVQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-12-9-4-2-8(3-5-9)11-6-10(7-14)15-13-11/h2-5,10,14H,6-7H2.
What are the key properties of [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol has a molecular weight of 202.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 22894643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).