ethane;1-methyl-4-nitroindole

C13H20N2O2 — CID 143310904

IUPACethane;1-methyl-4-nitroindole
SMILESCC.CC.Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C9H8N2O2.2C2H6/c1-10-6-5-7-8(10)3-2-4-9(7)11(12)13;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyAMWFFHBYLOOKFS-UHFFFAOYSA-N
MW236.31 g/mol
LogP4.14
Rot. Bonds1

About ethane;1-methyl-4-nitroindole

ethane;1-methyl-4-nitroindole (PubChem CID 143310904) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethane;1-methyl-4-nitroindole.

Molecular Properties

Compound Nameethane;1-methyl-4-nitroindole
PubChem CID143310904
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethane;1-methyl-4-nitroindole
SMILESCC.CC.Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C9H8N2O2.2C2H6/c1-10-6-5-7-8(10)3-2-4-9(7)11(12)13;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyAMWFFHBYLOOKFS-UHFFFAOYSA-N
XLogP4.14
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
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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Related Compounds

1-(1-methylpyrazol-3-yl)-4-nitroindole
CID 90309174
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
1-(4-methylpentyl)-4-nitroindole
CID 116623453
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
1,2-dimethyl-4-nitroindazol-2-ium
CID 134938401
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
CID 116623371
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-nitroindole?
The IUPAC name of ethane;1-methyl-4-nitroindole (CID 143310904) is ethane;1-methyl-4-nitroindole.
What is the SMILES notation for ethane;1-methyl-4-nitroindole?
The canonical SMILES for ethane;1-methyl-4-nitroindole is CC.CC.Cn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of ethane;1-methyl-4-nitroindole?
The InChIKey is AMWFFHBYLOOKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.2C2H6/c1-10-6-5-7-8(10)3-2-4-9(7)11(12)13;2*1-2/h2-6H,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-nitroindole?
ethane;1-methyl-4-nitroindole has a molecular weight of 236.31 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-nitroindole is sourced from PubChem (CID 143310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).