5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine

C12H13N3O — CID 83917144

IUPAC5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine
SMILESCc1nc(C(C)C)n2c(N=C=O)cccc12
InChIInChI=1S/C12H13N3O/c1-8(2)12-14-9(3)10-5-4-6-11(13-7-16)15(10)12/h4-6,8H,1-3H3
InChIKeySBMWUTAFUOKZEI-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.73
Rot. Bonds2

About 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine

5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine (PubChem CID 83917144) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine.

Molecular Properties

Compound Name5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine
PubChem CID83917144
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine
SMILESCc1nc(C(C)C)n2c(N=C=O)cccc12
InChIInChI=1S/C12H13N3O/c1-8(2)12-14-9(3)10-5-4-6-11(13-7-16)15(10)12/h4-6,8H,1-3H3
InChIKeySBMWUTAFUOKZEI-UHFFFAOYSA-N
XLogP2.73
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.73
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 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine?
The IUPAC name of 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine (CID 83917144) is 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine.
What is the SMILES notation for 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine?
The canonical SMILES for 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine is Cc1nc(C(C)C)n2c(N=C=O)cccc12.
What is the InChIKey of 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine?
The InChIKey is SBMWUTAFUOKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8(2)12-14-9(3)10-5-4-6-11(13-7-16)15(10)12/h4-6,8H,1-3H3.
What are the key properties of 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine?
5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine has a molecular weight of 215.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine is sourced from PubChem (CID 83917144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).