N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C13H16BrN3O2 — CID 82853920

IUPACN-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cc(NC2CCN3CCCC23)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c14-10-4-3-9(8-13(10)17(18)19)15-11-5-7-16-6-1-2-12(11)16/h3-4,8,11-12,15H,1-2,5-7H2
InChIKeyPLKXXSKNZSBAKW-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.01
Rot. Bonds3

About N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853920) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853920
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cc(NC2CCN3CCCC23)ccc1Br
InChIInChI=1S/C13H16BrN3O2/c14-10-4-3-9(8-13(10)17(18)19)15-11-5-7-16-6-1-2-12(11)16/h3-4,8,11-12,15H,1-2,5-7H2
InChIKeyPLKXXSKNZSBAKW-UHFFFAOYSA-N
XLogP3.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.01
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 N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853920) is N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is O=[N+]([O-])c1cc(NC2CCN3CCCC23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is PLKXXSKNZSBAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-10-4-3-9(8-13(10)17(18)19)15-11-5-7-16-6-1-2-12(11)16/h3-4,8,11-12,15H,1-2,5-7H2.
What are the key properties of N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 326.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).