methyl 5-isocyanoindole-1-carboxylate

C11H8N2O2 — CID 59927715

IUPACmethyl 5-isocyanoindole-1-carboxylate
SMILES[C-]#[N+]c1ccc2c(ccn2C(=O)OC)c1
InChIInChI=1S/C11H8N2O2/c1-12-9-3-4-10-8(7-9)5-6-13(10)11(14)15-2/h3-7H,2H3
InChIKeyKDUHKZHASWLUFI-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.81
Rot. Bonds

About methyl 5-isocyanoindole-1-carboxylate

methyl 5-isocyanoindole-1-carboxylate (PubChem CID 59927715) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 5-isocyanoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyanoindole-1-carboxylate
PubChem CID59927715
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namemethyl 5-isocyanoindole-1-carboxylate
SMILES[C-]#[N+]c1ccc2c(ccn2C(=O)OC)c1
InChIInChI=1S/C11H8N2O2/c1-12-9-3-4-10-8(7-9)5-6-13(10)11(14)15-2/h3-7H,2H3
InChIKeyKDUHKZHASWLUFI-UHFFFAOYSA-N
XLogP2.81
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.81
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 methyl 5-isocyanoindole-1-carboxylate?
The IUPAC name of methyl 5-isocyanoindole-1-carboxylate (CID 59927715) is methyl 5-isocyanoindole-1-carboxylate.
What is the SMILES notation for methyl 5-isocyanoindole-1-carboxylate?
The canonical SMILES for methyl 5-isocyanoindole-1-carboxylate is [C-]#[N+]c1ccc2c(ccn2C(=O)OC)c1.
What is the InChIKey of methyl 5-isocyanoindole-1-carboxylate?
The InChIKey is KDUHKZHASWLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-12-9-3-4-10-8(7-9)5-6-13(10)11(14)15-2/h3-7H,2H3.
What are the key properties of methyl 5-isocyanoindole-1-carboxylate?
methyl 5-isocyanoindole-1-carboxylate has a molecular weight of 200.20 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyanoindole-1-carboxylate is sourced from PubChem (CID 59927715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).