(2-oxo-1H-pyridin-3-yl) carbonochloridate

C6H4ClNO3 — CID 89413485

IUPAC(2-oxo-1H-pyridin-3-yl) carbonochloridate
SMILESO=C(Cl)Oc1ccc[nH]c1=O
InChIInChI=1S/C6H4ClNO3/c7-6(10)11-4-2-1-3-8-5(4)9/h1-3H,(H,8,9)
InChIKeyCKWMIRJBEOXQSD-UHFFFAOYSA-N
MW173.56 g/mol
LogP1.11
Rot. Bonds1

About (2-oxo-1H-pyridin-3-yl) carbonochloridate

(2-oxo-1H-pyridin-3-yl) carbonochloridate (PubChem CID 89413485) has the molecular formula C6H4ClNO3 and a molecular weight of 173.56 g/mol. Its IUPAC name is (2-oxo-1H-pyridin-3-yl) carbonochloridate.

Molecular Properties

Compound Name(2-oxo-1H-pyridin-3-yl) carbonochloridate
PubChem CID89413485
Molecular FormulaC6H4ClNO3
Molecular Weight173.56 g/mol
Exact Mass172.99
IUPAC Name(2-oxo-1H-pyridin-3-yl) carbonochloridate
SMILESO=C(Cl)Oc1ccc[nH]c1=O
InChIInChI=1S/C6H4ClNO3/c7-6(10)11-4-2-1-3-8-5(4)9/h1-3H,(H,8,9)
InChIKeyCKWMIRJBEOXQSD-UHFFFAOYSA-N
XLogP1.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 88731
CID 88731
CID 97266
CID 97266
CID 3023720
CID 3023720
CID 321876
CID 321876
CID 91659167
CID 91659167
CID 129630483
CID 129630483
CID 130088832
CID 130088832
CID 320593
CID 320593
CID 322355
CID 322355
CID 89413018
CID 89413018
CID 89532526
CID 89532526
CID 90189833
CID 90189833

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-pyridin-3-yl) carbonochloridate?
The IUPAC name of (2-oxo-1H-pyridin-3-yl) carbonochloridate (CID 89413485) is (2-oxo-1H-pyridin-3-yl) carbonochloridate.
What is the SMILES notation for (2-oxo-1H-pyridin-3-yl) carbonochloridate?
The canonical SMILES for (2-oxo-1H-pyridin-3-yl) carbonochloridate is O=C(Cl)Oc1ccc[nH]c1=O.
What is the InChIKey of (2-oxo-1H-pyridin-3-yl) carbonochloridate?
The InChIKey is CKWMIRJBEOXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3/c7-6(10)11-4-2-1-3-8-5(4)9/h1-3H,(H,8,9).
What are the key properties of (2-oxo-1H-pyridin-3-yl) carbonochloridate?
(2-oxo-1H-pyridin-3-yl) carbonochloridate has a molecular weight of 173.56 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-pyridin-3-yl) carbonochloridate is sourced from PubChem (CID 89413485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).