3-isocyanato-N,N-dimethylpyridin-2-amine

C8H9N3O — CID 164643508

IUPAC3-isocyanato-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncccc1N=C=O
InChIInChI=1S/C8H9N3O/c1-11(2)8-7(10-6-12)4-3-5-9-8/h3-5H,1-2H3
InChIKeyRINSENIJBPRELI-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.11
Rot. Bonds2

About 3-isocyanato-N,N-dimethylpyridin-2-amine

3-isocyanato-N,N-dimethylpyridin-2-amine (PubChem CID 164643508) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-isocyanato-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-isocyanato-N,N-dimethylpyridin-2-amine
PubChem CID164643508
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-isocyanato-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncccc1N=C=O
InChIInChI=1S/C8H9N3O/c1-11(2)8-7(10-6-12)4-3-5-9-8/h3-5H,1-2H3
InChIKeyRINSENIJBPRELI-UHFFFAOYSA-N
XLogP1.11
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-isocyanato-N,N-dimethylpyridin-2-amine (CID 164643508) is 3-isocyanato-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-isocyanato-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-isocyanato-N,N-dimethylpyridin-2-amine is CN(C)c1ncccc1N=C=O.
What is the InChIKey of 3-isocyanato-N,N-dimethylpyridin-2-amine?
The InChIKey is RINSENIJBPRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-11(2)8-7(10-6-12)4-3-5-9-8/h3-5H,1-2H3.
What are the key properties of 3-isocyanato-N,N-dimethylpyridin-2-amine?
3-isocyanato-N,N-dimethylpyridin-2-amine has a molecular weight of 163.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 164643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).