3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline

C15H21N3O2 — CID 82751240

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-16-12-6-4-8-14(15(12)18(19)20)17-10-9-11-5-2-3-7-13(11)17/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3
InChIKeyMKJRYHXMXDJDST-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.41
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline (PubChem CID 82751240) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
PubChem CID82751240
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-16-12-6-4-8-14(15(12)18(19)20)17-10-9-11-5-2-3-7-13(11)17/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3
InChIKeyMKJRYHXMXDJDST-UHFFFAOYSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline (CID 82751240) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline is CNc1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline?
The InChIKey is MKJRYHXMXDJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16-12-6-4-8-14(15(12)18(19)20)17-10-9-11-5-2-3-7-13(11)17/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline has a molecular weight of 275.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 82751240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).