methyl 6-isocyano-1H-indazole-3-carboxylate

C10H7N3O2 — CID 123684717

IUPACmethyl 6-isocyano-1H-indazole-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1
InChIInChI=1S/C10H7N3O2/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2/h3-5H,2H3,(H,12,13)
InChIKeySAIWBZRWQBSICC-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.90
Rot. Bonds1

About methyl 6-isocyano-1H-indazole-3-carboxylate

methyl 6-isocyano-1H-indazole-3-carboxylate (PubChem CID 123684717) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is methyl 6-isocyano-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-isocyano-1H-indazole-3-carboxylate
PubChem CID123684717
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Namemethyl 6-isocyano-1H-indazole-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1
InChIInChI=1S/C10H7N3O2/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2/h3-5H,2H3,(H,12,13)
InChIKeySAIWBZRWQBSICC-UHFFFAOYSA-N
XLogP1.90
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
CID 157245347
methyl 6-(dimethylamino)-1H-indazole-3-carboxylate
CID 174716841
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
CID 159968381
6-methoxy-N-propyl-1H-indazole-3-carboxamide
CID 110469559
methyl 3-isocyanobenzoate
CID 2759890
N-(2-hydroxypropyl)-6-methoxy-1H-indazole-3-carboxamide
CID 110469569
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778
methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
CID 168609857
methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
CID 23134641

Frequently Asked Questions

What is the IUPAC name of methyl 6-isocyano-1H-indazole-3-carboxylate?
The IUPAC name of methyl 6-isocyano-1H-indazole-3-carboxylate (CID 123684717) is methyl 6-isocyano-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 6-isocyano-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 6-isocyano-1H-indazole-3-carboxylate is [C-]#[N+]c1ccc2c(C(=O)OC)n[nH]c2c1.
What is the InChIKey of methyl 6-isocyano-1H-indazole-3-carboxylate?
The InChIKey is SAIWBZRWQBSICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-11-6-3-4-7-8(5-6)12-13-9(7)10(14)15-2/h3-5H,2H3,(H,12,13).
What are the key properties of methyl 6-isocyano-1H-indazole-3-carboxylate?
methyl 6-isocyano-1H-indazole-3-carboxylate has a molecular weight of 201.18 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-isocyano-1H-indazole-3-carboxylate is sourced from PubChem (CID 123684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).