2-(1-isocyanatoethyl)pyridine

C8H8N2O — CID 21454518

IUPAC2-(1-isocyanatoethyl)pyridine
SMILESCC(N=C=O)c1ccccn1
InChIInChI=1S/C8H8N2O/c1-7(10-6-11)8-4-2-3-5-9-8/h2-5,7H,1H3
InChIKeyWPDIJBNOKWVNLI-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.48
Rot. Bonds2

About 2-(1-isocyanatoethyl)pyridine

2-(1-isocyanatoethyl)pyridine (PubChem CID 21454518) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-(1-isocyanatoethyl)pyridine.

Molecular Properties

Compound Name2-(1-isocyanatoethyl)pyridine
PubChem CID21454518
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-(1-isocyanatoethyl)pyridine
SMILESCC(N=C=O)c1ccccn1
InChIInChI=1S/C8H8N2O/c1-7(10-6-11)8-4-2-3-5-9-8/h2-5,7H,1H3
InChIKeyWPDIJBNOKWVNLI-UHFFFAOYSA-N
XLogP1.48
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.48
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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Related Compounds

phenyl(1-pyridin-2-ylethyl)diazene
CID 91409082
2-(1-pyridin-2-ylethyl)guanidine;sulfuric acid
CID 70436230
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448
2-[(1R)-1-[(1R)-1-pyridin-2-ylethyl]sulfanylethyl]pyridine
CID 15893453
1-pyridin-2-yl-N,N-bis(1-pyridin-2-ylethyl)ethanamine
CID 15806675
2-(1,2-dinitroso-2-pyridin-2-ylethyl)pyridine
CID 56630200
2-(1-diphenylphosphorylethyl)pyridine
CID 15841923
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
(1S)-2-methyl-1-pyridin-2-ylpropan-1-ol
CID 51670363

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatoethyl)pyridine?
The IUPAC name of 2-(1-isocyanatoethyl)pyridine (CID 21454518) is 2-(1-isocyanatoethyl)pyridine.
What is the SMILES notation for 2-(1-isocyanatoethyl)pyridine?
The canonical SMILES for 2-(1-isocyanatoethyl)pyridine is CC(N=C=O)c1ccccn1.
What is the InChIKey of 2-(1-isocyanatoethyl)pyridine?
The InChIKey is WPDIJBNOKWVNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-7(10-6-11)8-4-2-3-5-9-8/h2-5,7H,1H3.
What are the key properties of 2-(1-isocyanatoethyl)pyridine?
2-(1-isocyanatoethyl)pyridine has a molecular weight of 148.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatoethyl)pyridine is sourced from PubChem (CID 21454518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).