3-methoxy-2-nitro-1H-indole

C9H8N2O3 — CID 66764550

IUPAC3-methoxy-2-nitro-1H-indole
SMILESCOc1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C9H8N2O3/c1-14-8-6-4-2-3-5-7(6)10-9(8)11(12)13/h2-5,10H,1H3
InChIKeyKBWPCGRAFDDOCC-UHFFFAOYSA-N
MW192.17 g/mol
LogP2.08
Rot. Bonds2

About 3-methoxy-2-nitro-1H-indole

3-methoxy-2-nitro-1H-indole (PubChem CID 66764550) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-methoxy-2-nitro-1H-indole.

Molecular Properties

Compound Name3-methoxy-2-nitro-1H-indole
PubChem CID66764550
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-methoxy-2-nitro-1H-indole
SMILESCOc1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C9H8N2O3/c1-14-8-6-4-2-3-5-7(6)10-9(8)11(12)13/h2-5,10H,1H3
InChIKeyKBWPCGRAFDDOCC-UHFFFAOYSA-N
XLogP2.08
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-methoxy-2-nitro-1H-indole?
The IUPAC name of 3-methoxy-2-nitro-1H-indole (CID 66764550) is 3-methoxy-2-nitro-1H-indole.
What is the SMILES notation for 3-methoxy-2-nitro-1H-indole?
The canonical SMILES for 3-methoxy-2-nitro-1H-indole is COc1c([N+](=O)[O-])[nH]c2ccccc12.
What is the InChIKey of 3-methoxy-2-nitro-1H-indole?
The InChIKey is KBWPCGRAFDDOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-14-8-6-4-2-3-5-7(6)10-9(8)11(12)13/h2-5,10H,1H3.
What are the key properties of 3-methoxy-2-nitro-1H-indole?
3-methoxy-2-nitro-1H-indole has a molecular weight of 192.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-1H-indole is sourced from PubChem (CID 66764550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).