3-isocyanato-5-methyl-4-phenylpyridine

C13H10N2O — CID 83916756

IUPAC3-isocyanato-5-methyl-4-phenylpyridine
SMILESCc1cncc(N=C=O)c1-c1ccccc1
InChIInChI=1S/C13H10N2O/c1-10-7-14-8-12(15-9-16)13(10)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyKYLAIHCFJBNNMF-UHFFFAOYSA-N
MW210.24 g/mol
LogP3.02
Rot. Bonds2

About 3-isocyanato-5-methyl-4-phenylpyridine

3-isocyanato-5-methyl-4-phenylpyridine (PubChem CID 83916756) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-isocyanato-5-methyl-4-phenylpyridine.

Molecular Properties

Compound Name3-isocyanato-5-methyl-4-phenylpyridine
PubChem CID83916756
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name3-isocyanato-5-methyl-4-phenylpyridine
SMILESCc1cncc(N=C=O)c1-c1ccccc1
InChIInChI=1S/C13H10N2O/c1-10-7-14-8-12(15-9-16)13(10)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyKYLAIHCFJBNNMF-UHFFFAOYSA-N
XLogP3.02
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 53.02
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

2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
5-isocyanato-3-methyl-2-phenylpyridine
CID 83916757
methyl 5-methyl-4-phenylpyridine-3-carboxylate
CID 10878891
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
1-isocyanato-4-phenylnaphthalene
CID 19844171
4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
CID 2776517
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-methyl-4-phenylpyridine?
The IUPAC name of 3-isocyanato-5-methyl-4-phenylpyridine (CID 83916756) is 3-isocyanato-5-methyl-4-phenylpyridine.
What is the SMILES notation for 3-isocyanato-5-methyl-4-phenylpyridine?
The canonical SMILES for 3-isocyanato-5-methyl-4-phenylpyridine is Cc1cncc(N=C=O)c1-c1ccccc1.
What is the InChIKey of 3-isocyanato-5-methyl-4-phenylpyridine?
The InChIKey is KYLAIHCFJBNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-10-7-14-8-12(15-9-16)13(10)11-5-3-2-4-6-11/h2-8H,1H3.
What are the key properties of 3-isocyanato-5-methyl-4-phenylpyridine?
3-isocyanato-5-methyl-4-phenylpyridine has a molecular weight of 210.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-methyl-4-phenylpyridine is sourced from PubChem (CID 83916756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).