6-isocyano-3-(2-nitroethyl)-1H-indole

C11H9N3O2 — CID 163597212

IUPAC6-isocyano-3-(2-nitroethyl)-1H-indole
SMILES[C-]#[N+]c1ccc2c(CC[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C11H9N3O2/c1-12-9-2-3-10-8(4-5-14(15)16)7-13-11(10)6-9/h2-3,6-7,13H,4-5H2
InChIKeyGUMDZNRJHHHWJV-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.54
Rot. Bonds3

About 6-isocyano-3-(2-nitroethyl)-1H-indole

6-isocyano-3-(2-nitroethyl)-1H-indole (PubChem CID 163597212) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 6-isocyano-3-(2-nitroethyl)-1H-indole.

Molecular Properties

Compound Name6-isocyano-3-(2-nitroethyl)-1H-indole
PubChem CID163597212
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name6-isocyano-3-(2-nitroethyl)-1H-indole
SMILES[C-]#[N+]c1ccc2c(CC[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C11H9N3O2/c1-12-9-2-3-10-8(4-5-14(15)16)7-13-11(10)6-9/h2-3,6-7,13H,4-5H2
InChIKeyGUMDZNRJHHHWJV-UHFFFAOYSA-N
XLogP2.54
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-(2-nitroethyl)-1H-indole?
The IUPAC name of 6-isocyano-3-(2-nitroethyl)-1H-indole (CID 163597212) is 6-isocyano-3-(2-nitroethyl)-1H-indole.
What is the SMILES notation for 6-isocyano-3-(2-nitroethyl)-1H-indole?
The canonical SMILES for 6-isocyano-3-(2-nitroethyl)-1H-indole is [C-]#[N+]c1ccc2c(CC[N+](=O)[O-])c[nH]c2c1.
What is the InChIKey of 6-isocyano-3-(2-nitroethyl)-1H-indole?
The InChIKey is GUMDZNRJHHHWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-12-9-2-3-10-8(4-5-14(15)16)7-13-11(10)6-9/h2-3,6-7,13H,4-5H2.
What are the key properties of 6-isocyano-3-(2-nitroethyl)-1H-indole?
6-isocyano-3-(2-nitroethyl)-1H-indole has a molecular weight of 215.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-(2-nitroethyl)-1H-indole is sourced from PubChem (CID 163597212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).