5-isocyano-1,3-dimethylindazole

C10H9N3 — CID 58847572

IUPAC5-isocyano-1,3-dimethylindazole
SMILES[C-]#[N+]c1ccc2c(c1)c(C)nn2C
InChIInChI=1S/C10H9N3/c1-7-9-6-8(11-2)4-5-10(9)13(3)12-7/h4-6H,1,3H3
InChIKeyZFZQHYJUNQXCOJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.43
Rot. Bonds

About 5-isocyano-1,3-dimethylindazole

5-isocyano-1,3-dimethylindazole (PubChem CID 58847572) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-isocyano-1,3-dimethylindazole.

Molecular Properties

Compound Name5-isocyano-1,3-dimethylindazole
PubChem CID58847572
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name5-isocyano-1,3-dimethylindazole
SMILES[C-]#[N+]c1ccc2c(c1)c(C)nn2C
InChIInChI=1S/C10H9N3/c1-7-9-6-8(11-2)4-5-10(9)13(3)12-7/h4-6H,1,3H3
InChIKeyZFZQHYJUNQXCOJ-UHFFFAOYSA-N
XLogP2.43
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1,3-dimethylindazole?
The IUPAC name of 5-isocyano-1,3-dimethylindazole (CID 58847572) is 5-isocyano-1,3-dimethylindazole.
What is the SMILES notation for 5-isocyano-1,3-dimethylindazole?
The canonical SMILES for 5-isocyano-1,3-dimethylindazole is [C-]#[N+]c1ccc2c(c1)c(C)nn2C.
What is the InChIKey of 5-isocyano-1,3-dimethylindazole?
The InChIKey is ZFZQHYJUNQXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-7-9-6-8(11-2)4-5-10(9)13(3)12-7/h4-6H,1,3H3.
What are the key properties of 5-isocyano-1,3-dimethylindazole?
5-isocyano-1,3-dimethylindazole has a molecular weight of 171.20 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1,3-dimethylindazole is sourced from PubChem (CID 58847572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).