5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole

C13H13N3O — CID 117326958

IUPAC5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(C3(N=C=O)CCC3)cc12
InChIInChI=1S/C13H13N3O/c1-9-11-7-10(3-4-12(11)16-15-9)13(14-8-17)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyDJLZBZINSRRQRX-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.59
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole

5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole (PubChem CID 117326958) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
PubChem CID117326958
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(C3(N=C=O)CCC3)cc12
InChIInChI=1S/C13H13N3O/c1-9-11-7-10(3-4-12(11)16-15-9)13(14-8-17)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyDJLZBZINSRRQRX-UHFFFAOYSA-N
XLogP2.59
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole (CID 117326958) is 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole is Cc1[nH]nc2ccc(C3(N=C=O)CCC3)cc12.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole?
The InChIKey is DJLZBZINSRRQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-11-7-10(3-4-12(11)16-15-9)13(14-8-17)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole?
5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole has a molecular weight of 227.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole is sourced from PubChem (CID 117326958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).