1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole

C15H18N2O3 — CID 116621009

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole
SMILESCC1(C)CCC(Cn2ccc3ccc([N+](=O)[O-])cc32)O1
InChIInChI=1S/C15H18N2O3/c1-15(2)7-5-13(20-15)10-16-8-6-11-3-4-12(17(18)19)9-14(11)16/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyYOWTWIPXYRCQFP-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.51
Rot. Bonds3

About 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole

1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole (PubChem CID 116621009) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole
PubChem CID116621009
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole
SMILESCC1(C)CCC(Cn2ccc3ccc([N+](=O)[O-])cc32)O1
InChIInChI=1S/C15H18N2O3/c1-15(2)7-5-13(20-15)10-16-8-6-11-3-4-12(17(18)19)9-14(11)16/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyYOWTWIPXYRCQFP-UHFFFAOYSA-N
XLogP3.51
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.51
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 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole (CID 116621009) is 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole is CC1(C)CCC(Cn2ccc3ccc([N+](=O)[O-])cc32)O1.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole?
The InChIKey is YOWTWIPXYRCQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)7-5-13(20-15)10-16-8-6-11-3-4-12(17(18)19)9-14(11)16/h3-4,6,8-9,13H,5,7,10H2,1-2H3.
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole?
1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole has a molecular weight of 274.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]-6-nitroindole is sourced from PubChem (CID 116621009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).