6-isocyano-1-propan-2-ylbenzotriazole

C10H10N4 — CID 140846011

IUPAC6-isocyano-1-propan-2-ylbenzotriazole
SMILES[C-]#[N+]c1ccc2nnn(C(C)C)c2c1
InChIInChI=1S/C10H10N4/c1-7(2)14-10-6-8(11-3)4-5-9(10)12-13-14/h4-7H,1-2H3
InChIKeyBOKXYWJBZDEUBA-UHFFFAOYSA-N
MW186.22 g/mol
LogP2.56
Rot. Bonds1

About 6-isocyano-1-propan-2-ylbenzotriazole

6-isocyano-1-propan-2-ylbenzotriazole (PubChem CID 140846011) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 6-isocyano-1-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name6-isocyano-1-propan-2-ylbenzotriazole
PubChem CID140846011
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name6-isocyano-1-propan-2-ylbenzotriazole
SMILES[C-]#[N+]c1ccc2nnn(C(C)C)c2c1
InChIInChI=1S/C10H10N4/c1-7(2)14-10-6-8(11-3)4-5-9(10)12-13-14/h4-7H,1-2H3
InChIKeyBOKXYWJBZDEUBA-UHFFFAOYSA-N
XLogP2.56
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-isocyano-1-propan-2-ylbenzotriazole?
The IUPAC name of 6-isocyano-1-propan-2-ylbenzotriazole (CID 140846011) is 6-isocyano-1-propan-2-ylbenzotriazole.
What is the SMILES notation for 6-isocyano-1-propan-2-ylbenzotriazole?
The canonical SMILES for 6-isocyano-1-propan-2-ylbenzotriazole is [C-]#[N+]c1ccc2nnn(C(C)C)c2c1.
What is the InChIKey of 6-isocyano-1-propan-2-ylbenzotriazole?
The InChIKey is BOKXYWJBZDEUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c1-7(2)14-10-6-8(11-3)4-5-9(10)12-13-14/h4-7H,1-2H3.
What are the key properties of 6-isocyano-1-propan-2-ylbenzotriazole?
6-isocyano-1-propan-2-ylbenzotriazole has a molecular weight of 186.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-propan-2-ylbenzotriazole is sourced from PubChem (CID 140846011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).