3-isocyanato-4-(3-methoxyphenyl)pyridine

C13H10N2O2 — CID 115035468

IUPAC3-isocyanato-4-(3-methoxyphenyl)pyridine
SMILESCOc1cccc(-c2ccncc2N=C=O)c1
InChIInChI=1S/C13H10N2O2/c1-17-11-4-2-3-10(7-11)12-5-6-14-8-13(12)15-9-16/h2-8H,1H3
InChIKeyULRBYLAKYAQNQA-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.72
Rot. Bonds3

About 3-isocyanato-4-(3-methoxyphenyl)pyridine

3-isocyanato-4-(3-methoxyphenyl)pyridine (PubChem CID 115035468) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-isocyanato-4-(3-methoxyphenyl)pyridine.

Molecular Properties

Compound Name3-isocyanato-4-(3-methoxyphenyl)pyridine
PubChem CID115035468
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name3-isocyanato-4-(3-methoxyphenyl)pyridine
SMILESCOc1cccc(-c2ccncc2N=C=O)c1
InChIInChI=1S/C13H10N2O2/c1-17-11-4-2-3-10(7-11)12-5-6-14-8-13(12)15-9-16/h2-8H,1H3
InChIKeyULRBYLAKYAQNQA-UHFFFAOYSA-N
XLogP2.72
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.72
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-isocyanato-5-(3-methoxyphenyl)pyridine
CID 115035465
3-(bromomethyl)-4-(3-methoxyphenyl)pyridine
CID 115824632
5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene
CID 155313315
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
4-(2-fluorophenyl)-3-isocyanatopyridine
CID 115028606
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
5-(3-methoxyphenyl)pyridine-3,4-diamine
CID 126520592
4-ethyl-5-(3-methoxyphenyl)pyridin-2-amine
CID 171854790
2-(3-methoxyphenyl)-5-methylpyrimidine
CID 121432653
3-methoxy-5-(3-methoxyphenyl)pyridazin-4-amine
CID 117127289
3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983911

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-4-(3-methoxyphenyl)pyridine?
The IUPAC name of 3-isocyanato-4-(3-methoxyphenyl)pyridine (CID 115035468) is 3-isocyanato-4-(3-methoxyphenyl)pyridine.
What is the SMILES notation for 3-isocyanato-4-(3-methoxyphenyl)pyridine?
The canonical SMILES for 3-isocyanato-4-(3-methoxyphenyl)pyridine is COc1cccc(-c2ccncc2N=C=O)c1.
What is the InChIKey of 3-isocyanato-4-(3-methoxyphenyl)pyridine?
The InChIKey is ULRBYLAKYAQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-17-11-4-2-3-10(7-11)12-5-6-14-8-13(12)15-9-16/h2-8H,1H3.
What are the key properties of 3-isocyanato-4-(3-methoxyphenyl)pyridine?
3-isocyanato-4-(3-methoxyphenyl)pyridine has a molecular weight of 226.23 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-(3-methoxyphenyl)pyridine is sourced from PubChem (CID 115035468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).