2-chloro-5-isocyanato-4-methylpyridine

C7H5ClN2O — CID 167742301

IUPAC2-chloro-5-isocyanato-4-methylpyridine
SMILESCc1cc(Cl)ncc1N=C=O
InChIInChI=1S/C7H5ClN2O/c1-5-2-7(8)9-3-6(5)10-4-11/h2-3H,1H3
InChIKeyKAQBZMSIZQMXSD-UHFFFAOYSA-N
MW168.58 g/mol
LogP2.01
Rot. Bonds1

About 2-chloro-5-isocyanato-4-methylpyridine

2-chloro-5-isocyanato-4-methylpyridine (PubChem CID 167742301) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is 2-chloro-5-isocyanato-4-methylpyridine.

Molecular Properties

Compound Name2-chloro-5-isocyanato-4-methylpyridine
PubChem CID167742301
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name2-chloro-5-isocyanato-4-methylpyridine
SMILESCc1cc(Cl)ncc1N=C=O
InChIInChI=1S/C7H5ClN2O/c1-5-2-7(8)9-3-6(5)10-4-11/h2-3H,1H3
InChIKeyKAQBZMSIZQMXSD-UHFFFAOYSA-N
XLogP2.01
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 52.01
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-chloro-5-isocyanato-4-methylpyridine?
The IUPAC name of 2-chloro-5-isocyanato-4-methylpyridine (CID 167742301) is 2-chloro-5-isocyanato-4-methylpyridine.
What is the SMILES notation for 2-chloro-5-isocyanato-4-methylpyridine?
The canonical SMILES for 2-chloro-5-isocyanato-4-methylpyridine is Cc1cc(Cl)ncc1N=C=O.
What is the InChIKey of 2-chloro-5-isocyanato-4-methylpyridine?
The InChIKey is KAQBZMSIZQMXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c1-5-2-7(8)9-3-6(5)10-4-11/h2-3H,1H3.
What are the key properties of 2-chloro-5-isocyanato-4-methylpyridine?
2-chloro-5-isocyanato-4-methylpyridine has a molecular weight of 168.58 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-isocyanato-4-methylpyridine is sourced from PubChem (CID 167742301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).