5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile

C15H18N4O2 — CID 115500258

IUPAC5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-11-9-12(4-5-14(11)19(20)21)17-13-6-8-18-7-2-1-3-15(13)18/h4-5,9,13,15,17H,1-3,6-8H2
InChIKeyHDIOQKPGEQVPNH-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds3

About 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile

5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile (PubChem CID 115500258) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
PubChem CID115500258
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-11-9-12(4-5-14(11)19(20)21)17-13-6-8-18-7-2-1-3-15(13)18/h4-5,9,13,15,17H,1-3,6-8H2
InChIKeyHDIOQKPGEQVPNH-UHFFFAOYSA-N
XLogP2.51
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile (CID 115500258) is 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile is N#Cc1cc(NC2CCN3CCCCC23)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile?
The InChIKey is HDIOQKPGEQVPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-11-9-12(4-5-14(11)19(20)21)17-13-6-8-18-7-2-1-3-15(13)18/h4-5,9,13,15,17H,1-3,6-8H2.
What are the key properties of 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile?
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).