5-isocyanato-2-pyridin-3-ylpyridine

C11H7N3O — CID 83915829

IUPAC5-isocyanato-2-pyridin-3-ylpyridine
SMILESO=C=Nc1ccc(-c2cccnc2)nc1
InChIInChI=1S/C11H7N3O/c15-8-14-10-3-4-11(13-7-10)9-2-1-5-12-6-9/h1-7H
InChIKeyNSYMKDPXWDNWNN-UHFFFAOYSA-N
MW197.20 g/mol
LogP2.11
Rot. Bonds2

About 5-isocyanato-2-pyridin-3-ylpyridine

5-isocyanato-2-pyridin-3-ylpyridine (PubChem CID 83915829) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 5-isocyanato-2-pyridin-3-ylpyridine.

Molecular Properties

Compound Name5-isocyanato-2-pyridin-3-ylpyridine
PubChem CID83915829
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name5-isocyanato-2-pyridin-3-ylpyridine
SMILESO=C=Nc1ccc(-c2cccnc2)nc1
InChIInChI=1S/C11H7N3O/c15-8-14-10-3-4-11(13-7-10)9-2-1-5-12-6-9/h1-7H
InChIKeyNSYMKDPXWDNWNN-UHFFFAOYSA-N
XLogP2.11
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-isocyanato-2-pyridinyl)phenol
CID 115027764
2-pyridin-3-yl-5-[5-[5-(5-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 101019648
3-[(4-isocyanatophenoxy)methyl]pyridine
CID 169353619
5-methylsulfanyl-2-pyridin-3-ylpyridine
CID 123833114
2-pyridin-2-yl-5-(5-pyridin-3-yl-2-pyridinyl)pyridine
CID 100956208
2-pyridin-3-ylpyridine;dihydrochloride
CID 67024611
N,N-diphenyl-6-pyridin-3-ylpyridin-3-amine
CID 15982920
3-phenyl-6-pyridin-3-ylpyridazine
CID 12712239
bis(4-pyridin-3-ylphenyl)diazene
CID 101443558
5-(4-methoxyphenyl)-2-pyridin-3-ylpyridine
CID 59027680
2-chloro-5-pyridin-3-ylpyrazine
CID 130802155
2,6-dipyridin-3-ylpyridine
CID 13349632

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-2-pyridin-3-ylpyridine?
The IUPAC name of 5-isocyanato-2-pyridin-3-ylpyridine (CID 83915829) is 5-isocyanato-2-pyridin-3-ylpyridine.
What is the SMILES notation for 5-isocyanato-2-pyridin-3-ylpyridine?
The canonical SMILES for 5-isocyanato-2-pyridin-3-ylpyridine is O=C=Nc1ccc(-c2cccnc2)nc1.
What is the InChIKey of 5-isocyanato-2-pyridin-3-ylpyridine?
The InChIKey is NSYMKDPXWDNWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c15-8-14-10-3-4-11(13-7-10)9-2-1-5-12-6-9/h1-7H.
What are the key properties of 5-isocyanato-2-pyridin-3-ylpyridine?
5-isocyanato-2-pyridin-3-ylpyridine has a molecular weight of 197.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-pyridin-3-ylpyridine is sourced from PubChem (CID 83915829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).