1,3-oxazol-5-yl carbonochloridate

C4H2ClNO3 — CID 22445993

IUPAC1,3-oxazol-5-yl carbonochloridate
SMILESO=C(Cl)Oc1cnco1
InChIInChI=1S/C4H2ClNO3/c5-4(7)9-3-1-6-2-8-3/h1-2H
InChIKeyNEBITSMXSLNZFB-UHFFFAOYSA-N
MW147.52 g/mol
LogP1.41
Rot. Bonds1

About 1,3-oxazol-5-yl carbonochloridate

1,3-oxazol-5-yl carbonochloridate (PubChem CID 22445993) has the molecular formula C4H2ClNO3 and a molecular weight of 147.52 g/mol. Its IUPAC name is 1,3-oxazol-5-yl carbonochloridate.

Molecular Properties

Compound Name1,3-oxazol-5-yl carbonochloridate
PubChem CID22445993
Molecular FormulaC4H2ClNO3
Molecular Weight147.52 g/mol
Exact Mass146.97
IUPAC Name1,3-oxazol-5-yl carbonochloridate
SMILESO=C(Cl)Oc1cnco1
InChIInChI=1S/C4H2ClNO3/c5-4(7)9-3-1-6-2-8-3/h1-2H
InChIKeyNEBITSMXSLNZFB-UHFFFAOYSA-N
XLogP1.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.52
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-yl carbonochloridate?
The IUPAC name of 1,3-oxazol-5-yl carbonochloridate (CID 22445993) is 1,3-oxazol-5-yl carbonochloridate.
What is the SMILES notation for 1,3-oxazol-5-yl carbonochloridate?
The canonical SMILES for 1,3-oxazol-5-yl carbonochloridate is O=C(Cl)Oc1cnco1.
What is the InChIKey of 1,3-oxazol-5-yl carbonochloridate?
The InChIKey is NEBITSMXSLNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO3/c5-4(7)9-3-1-6-2-8-3/h1-2H.
What are the key properties of 1,3-oxazol-5-yl carbonochloridate?
1,3-oxazol-5-yl carbonochloridate has a molecular weight of 147.52 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-yl carbonochloridate is sourced from PubChem (CID 22445993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).