2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole

C12H12N2O3 — CID 158449596

IUPAC2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole
SMILESC=C1Cc2cc([N+](=O)[O-])ccc2N1C1COC1
InChIInChI=1S/C12H12N2O3/c1-8-4-9-5-10(14(15)16)2-3-12(9)13(8)11-6-17-7-11/h2-3,5,11H,1,4,6-7H2
InChIKeyHDUWVNDVOHPXPP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.87
Rot. Bonds2

About 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole

2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole (PubChem CID 158449596) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole.

Molecular Properties

Compound Name2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole
PubChem CID158449596
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole
SMILESC=C1Cc2cc([N+](=O)[O-])ccc2N1C1COC1
InChIInChI=1S/C12H12N2O3/c1-8-4-9-5-10(14(15)16)2-3-12(9)13(8)11-6-17-7-11/h2-3,5,11H,1,4,6-7H2
InChIKeyHDUWVNDVOHPXPP-UHFFFAOYSA-N
XLogP1.87
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole?
The IUPAC name of 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole (CID 158449596) is 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole.
What is the SMILES notation for 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole?
The canonical SMILES for 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole is C=C1Cc2cc([N+](=O)[O-])ccc2N1C1COC1.
What is the InChIKey of 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole?
The InChIKey is HDUWVNDVOHPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-4-9-5-10(14(15)16)2-3-12(9)13(8)11-6-17-7-11/h2-3,5,11H,1,4,6-7H2.
What are the key properties of 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole?
2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole has a molecular weight of 232.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole is sourced from PubChem (CID 158449596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).