2-benzyl-3-isocyanatopyridine

C13H10N2O — CID 112716916

IUPAC2-benzyl-3-isocyanatopyridine
SMILESO=C=Nc1cccnc1Cc1ccccc1
InChIInChI=1S/C13H10N2O/c16-10-15-12-7-4-8-14-13(12)9-11-5-2-1-3-6-11/h1-8H,9H2
InChIKeyRKRHMPXUIJQDJV-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.64
Rot. Bonds3

About 2-benzyl-3-isocyanatopyridine

2-benzyl-3-isocyanatopyridine (PubChem CID 112716916) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-benzyl-3-isocyanatopyridine.

Molecular Properties

Compound Name2-benzyl-3-isocyanatopyridine
PubChem CID112716916
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name2-benzyl-3-isocyanatopyridine
SMILESO=C=Nc1cccnc1Cc1ccccc1
InChIInChI=1S/C13H10N2O/c16-10-15-12-7-4-8-14-13(12)9-11-5-2-1-3-6-11/h1-8H,9H2
InChIKeyRKRHMPXUIJQDJV-UHFFFAOYSA-N
XLogP2.64
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-isocyanatopyridine?
The IUPAC name of 2-benzyl-3-isocyanatopyridine (CID 112716916) is 2-benzyl-3-isocyanatopyridine.
What is the SMILES notation for 2-benzyl-3-isocyanatopyridine?
The canonical SMILES for 2-benzyl-3-isocyanatopyridine is O=C=Nc1cccnc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-isocyanatopyridine?
The InChIKey is RKRHMPXUIJQDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c16-10-15-12-7-4-8-14-13(12)9-11-5-2-1-3-6-11/h1-8H,9H2.
What are the key properties of 2-benzyl-3-isocyanatopyridine?
2-benzyl-3-isocyanatopyridine has a molecular weight of 210.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-isocyanatopyridine is sourced from PubChem (CID 112716916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).