3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine

C12H11N3O — CID 83916994

IUPAC3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine
SMILESCc1nc(C2CC2)n2c(N=C=O)cccc12
InChIInChI=1S/C12H11N3O/c1-8-10-3-2-4-11(13-7-16)15(10)12(14-8)9-5-6-9/h2-4,9H,5-6H2,1H3
InChIKeyTWOFNKBDZQEZMY-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.49
Rot. Bonds2

About 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine

3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine (PubChem CID 83916994) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine.

Molecular Properties

Compound Name3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine
PubChem CID83916994
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine
SMILESCc1nc(C2CC2)n2c(N=C=O)cccc12
InChIInChI=1S/C12H11N3O/c1-8-10-3-2-4-11(13-7-16)15(10)12(14-8)9-5-6-9/h2-4,9H,5-6H2,1H3
InChIKeyTWOFNKBDZQEZMY-UHFFFAOYSA-N
XLogP2.49
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.49
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-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine?
The IUPAC name of 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine (CID 83916994) is 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine.
What is the SMILES notation for 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine?
The canonical SMILES for 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine is Cc1nc(C2CC2)n2c(N=C=O)cccc12.
What is the InChIKey of 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine?
The InChIKey is TWOFNKBDZQEZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-10-3-2-4-11(13-7-16)15(10)12(14-8)9-5-6-9/h2-4,9H,5-6H2,1H3.
What are the key properties of 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine?
3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine has a molecular weight of 213.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-isocyanato-1-methylimidazo[1,5-a]pyridine is sourced from PubChem (CID 83916994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).