3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate

C18H11IN6O2 — CID 157245347

IUPAC3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1.[C-]#[N+]c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C10H7N3O2.C8H4IN3/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2;1-10-5-2-3-6-7(4-5)11-12-8(6)9/h3-5H,2H3,(H,12,13);2-4H,(H,11,12)
InChIKeyAVRRPWLDDOBZKJ-UHFFFAOYSA-N
MW470.23 g/mol
LogP4.62
Rot. Bonds1

About 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate

3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate (PubChem CID 157245347) has the molecular formula C18H11IN6O2 and a molecular weight of 470.23 g/mol. Its IUPAC name is 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
PubChem CID157245347
Molecular FormulaC18H11IN6O2
Molecular Weight470.23 g/mol
Exact Mass470.00
IUPAC Name3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1.[C-]#[N+]c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C10H7N3O2.C8H4IN3/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2;1-10-5-2-3-6-7(4-5)11-12-8(6)9/h3-5H,2H3,(H,12,13);2-4H,(H,11,12)
InChIKeyAVRRPWLDDOBZKJ-UHFFFAOYSA-N
XLogP4.62
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate?
The IUPAC name of 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate (CID 157245347) is 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate.
What is the SMILES notation for 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate?
The canonical SMILES for 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate is [C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1.[C-]#[N+]c1ccc2c(I)[nH]nc2c1.
What is the InChIKey of 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate?
The InChIKey is AVRRPWLDDOBZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2.C8H4IN3/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2;1-10-5-2-3-6-7(4-5)11-12-8(6)9/h3-5H,2H3,(H,12,13);2-4H,(H,11,12).
What are the key properties of 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate?
3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate has a molecular weight of 470.23 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate is sourced from PubChem (CID 157245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).