3-methyl-1-nitroindole

C9H8N2O2 — CID 67256017

IUPAC3-methyl-1-nitroindole
SMILESCc1cn([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C9H8N2O2/c1-7-6-10(11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeyWAJVIALFRQVUJA-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.99
Rot. Bonds1

About 3-methyl-1-nitroindole

3-methyl-1-nitroindole (PubChem CID 67256017) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methyl-1-nitroindole.

Molecular Properties

Compound Name3-methyl-1-nitroindole
PubChem CID67256017
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-methyl-1-nitroindole
SMILESCc1cn([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C9H8N2O2/c1-7-6-10(11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeyWAJVIALFRQVUJA-UHFFFAOYSA-N
XLogP1.99
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 3-methyl-1-nitroindole?
The IUPAC name of 3-methyl-1-nitroindole (CID 67256017) is 3-methyl-1-nitroindole.
What is the SMILES notation for 3-methyl-1-nitroindole?
The canonical SMILES for 3-methyl-1-nitroindole is Cc1cn([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 3-methyl-1-nitroindole?
The InChIKey is WAJVIALFRQVUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7-6-10(11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3.
What are the key properties of 3-methyl-1-nitroindole?
3-methyl-1-nitroindole has a molecular weight of 176.17 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-nitroindole is sourced from PubChem (CID 67256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).