2-chloropyridine-3-carbonyl isocyanate

C7H3ClN2O2 — CID 11557393

IUPAC2-chloropyridine-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccnc1Cl
InChIInChI=1S/C7H3ClN2O2/c8-6-5(2-1-3-9-6)7(12)10-4-11/h1-3H
InChIKeySCRCLLQULABDGS-UHFFFAOYSA-N
MW182.57 g/mol
LogP1.21
Rot. Bonds1

About 2-chloropyridine-3-carbonyl isocyanate

2-chloropyridine-3-carbonyl isocyanate (PubChem CID 11557393) has the molecular formula C7H3ClN2O2 and a molecular weight of 182.57 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonyl isocyanate.

Molecular Properties

Compound Name2-chloropyridine-3-carbonyl isocyanate
PubChem CID11557393
Molecular FormulaC7H3ClN2O2
Molecular Weight182.57 g/mol
Exact Mass181.99
IUPAC Name2-chloropyridine-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccnc1Cl
InChIInChI=1S/C7H3ClN2O2/c8-6-5(2-1-3-9-6)7(12)10-4-11/h1-3H
InChIKeySCRCLLQULABDGS-UHFFFAOYSA-N
XLogP1.21
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carbonyl isocyanate?
The IUPAC name of 2-chloropyridine-3-carbonyl isocyanate (CID 11557393) is 2-chloropyridine-3-carbonyl isocyanate.
What is the SMILES notation for 2-chloropyridine-3-carbonyl isocyanate?
The canonical SMILES for 2-chloropyridine-3-carbonyl isocyanate is O=C=NC(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonyl isocyanate?
The InChIKey is SCRCLLQULABDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2/c8-6-5(2-1-3-9-6)7(12)10-4-11/h1-3H.
What are the key properties of 2-chloropyridine-3-carbonyl isocyanate?
2-chloropyridine-3-carbonyl isocyanate has a molecular weight of 182.57 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonyl isocyanate is sourced from PubChem (CID 11557393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).