1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine

C9H6BrN3O — CID 83919799

IUPAC1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine
SMILESCc1nc(Br)c2cc(N=C=O)ccn12
InChIInChI=1S/C9H6BrN3O/c1-6-12-9(10)8-4-7(11-5-14)2-3-13(6)8/h2-4H,1H3
InChIKeyRUZGPZKQLWJESE-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.37
Rot. Bonds1

About 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine

1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine (PubChem CID 83919799) has the molecular formula C9H6BrN3O and a molecular weight of 252.07 g/mol. Its IUPAC name is 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine.

Molecular Properties

Compound Name1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine
PubChem CID83919799
Molecular FormulaC9H6BrN3O
Molecular Weight252.07 g/mol
Exact Mass250.97
IUPAC Name1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine
SMILESCc1nc(Br)c2cc(N=C=O)ccn12
InChIInChI=1S/C9H6BrN3O/c1-6-12-9(10)8-4-7(11-5-14)2-3-13(6)8/h2-4H,1H3
InChIKeyRUZGPZKQLWJESE-UHFFFAOYSA-N
XLogP2.37
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.37
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

1,7-dibromo-3-methylimidazo[1,5-a]pyridine
CID 84743743
1-bromo-7-chloro-3-methylimidazo[1,5-a]pyridine
CID 83900011
5-isocyanato-1,2-dimethylbenzimidazole
CID 83530473
6-isocyanato-1,2,3-trimethylindole
CID 83916086
1-bromo-7-methylimidazo[1,5-a]pyridin-3-amine
CID 83867496
7-bromo-3-methylimidazo[1,5-a]pyridin-1-amine
CID 83867392
1,7-dibromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine
CID 84745242
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
1-bromo-7-methyl-3-(4-methylphenyl)imidazo[1,5-a]pyridine
CID 84744102
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
1-bromo-3-methylimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83844047
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine?
The IUPAC name of 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine (CID 83919799) is 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine.
What is the SMILES notation for 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine?
The canonical SMILES for 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine is Cc1nc(Br)c2cc(N=C=O)ccn12.
What is the InChIKey of 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine?
The InChIKey is RUZGPZKQLWJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O/c1-6-12-9(10)8-4-7(11-5-14)2-3-13(6)8/h2-4H,1H3.
What are the key properties of 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine?
1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine has a molecular weight of 252.07 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-isocyanato-3-methylimidazo[1,5-a]pyridine is sourced from PubChem (CID 83919799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).