3-benzyl-1,2-oxazole;carbonyl dichloride

C11H9Cl2NO2 — CID 21092925

IUPAC3-benzyl-1,2-oxazole;carbonyl dichloride
SMILESO=C(Cl)Cl.c1ccc(Cc2ccon2)cc1
InChIInChI=1S/C10H9NO.CCl2O/c1-2-4-9(5-3-1)8-10-6-7-12-11-10;2-1(3)4/h1-7H,8H2;
InChIKeyKKHYHSSHNLRSJR-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.85
Rot. Bonds2

About 3-benzyl-1,2-oxazole;carbonyl dichloride

3-benzyl-1,2-oxazole;carbonyl dichloride (PubChem CID 21092925) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-benzyl-1,2-oxazole;carbonyl dichloride.

Molecular Properties

Compound Name3-benzyl-1,2-oxazole;carbonyl dichloride
PubChem CID21092925
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name3-benzyl-1,2-oxazole;carbonyl dichloride
SMILESO=C(Cl)Cl.c1ccc(Cc2ccon2)cc1
InChIInChI=1S/C10H9NO.CCl2O/c1-2-4-9(5-3-1)8-10-6-7-12-11-10;2-1(3)4/h1-7H,8H2;
InChIKeyKKHYHSSHNLRSJR-UHFFFAOYSA-N
XLogP3.85
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-oxazol-3-ylmethyl)phenol
CID 171846584
3-[[4-[(5-methylfuran-2-yl)methyl]phenyl]methyl]-1,2-oxazole
CID 141170983
6-benzyl-N-(1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 110091044
1-(2-hydroxy-3-phenylpropyl)-3-(1,2-oxazol-3-ylmethyl)urea
CID 111603989
2-benzyl-3-[[2-(1,2-oxazol-3-yl)acetyl]amino]propanoic acid
CID 119233717
N-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-2-(1,2-oxazol-3-yl)acetamide
CID 97244198
5-benzyl-N-(1,2-oxazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 167988505
5-(1,2-oxazol-3-yl)pentanoic acid
CID 174347954
3-[[benzyl(1,2-oxazol-3-ylmethyl)amino]methyl]benzamide;hydroiodide
CID 154853394
N'-(1,2-oxazol-3-ylmethyl)-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872144
3-(chloromethyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 81170534
N-(1,2-oxazol-3-ylmethyl)-3-phenylpropan-1-amine
CID 81170977

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,2-oxazole;carbonyl dichloride?
The IUPAC name of 3-benzyl-1,2-oxazole;carbonyl dichloride (CID 21092925) is 3-benzyl-1,2-oxazole;carbonyl dichloride.
What is the SMILES notation for 3-benzyl-1,2-oxazole;carbonyl dichloride?
The canonical SMILES for 3-benzyl-1,2-oxazole;carbonyl dichloride is O=C(Cl)Cl.c1ccc(Cc2ccon2)cc1.
What is the InChIKey of 3-benzyl-1,2-oxazole;carbonyl dichloride?
The InChIKey is KKHYHSSHNLRSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.CCl2O/c1-2-4-9(5-3-1)8-10-6-7-12-11-10;2-1(3)4/h1-7H,8H2;.
What are the key properties of 3-benzyl-1,2-oxazole;carbonyl dichloride?
3-benzyl-1,2-oxazole;carbonyl dichloride has a molecular weight of 258.10 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,2-oxazole;carbonyl dichloride is sourced from PubChem (CID 21092925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).