5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile

C14H16N4O2 — CID 115500260

IUPAC5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2CCN3CCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-9-10-8-11(3-4-13(10)18(19)20)16-12-5-7-17-6-1-2-14(12)17/h3-4,8,12,14,16H,1-2,5-7H2
InChIKeyGTLIOPJRWPJGLX-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.12
Rot. Bonds3

About 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile

5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile (PubChem CID 115500260) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
PubChem CID115500260
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NC2CCN3CCCC23)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-9-10-8-11(3-4-13(10)18(19)20)16-12-5-7-17-6-1-2-14(12)17/h3-4,8,12,14,16H,1-2,5-7H2
InChIKeyGTLIOPJRWPJGLX-UHFFFAOYSA-N
XLogP2.12
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.12
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-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile (CID 115500260) is 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile is N#Cc1cc(NC2CCN3CCCC23)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile?
The InChIKey is GTLIOPJRWPJGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-9-10-8-11(3-4-13(10)18(19)20)16-12-5-7-17-6-1-2-14(12)17/h3-4,8,12,14,16H,1-2,5-7H2.
What are the key properties of 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile?
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile has a molecular weight of 272.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).