N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide

C15H18ClN3O3 — CID 94869858

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN3O3/c16-10-4-5-11(14(9-10)19(21)22)15(20)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13H,1-3,6-8H2,(H,17,20)/t12-,13-/m0/s1
InChIKeyPCFVLLHMHNKALH-STQMWFEESA-N
MW323.78 g/mol
LogP2.60
Rot. Bonds3

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide (PubChem CID 94869858) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
PubChem CID94869858
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN3O3/c16-10-4-5-11(14(9-10)19(21)22)15(20)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13H,1-3,6-8H2,(H,17,20)/t12-,13-/m0/s1
InChIKeyPCFVLLHMHNKALH-STQMWFEESA-N
XLogP2.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.60
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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Related Compounds

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2-bromo-4-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 103765484
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
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CID 115679070
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-chloro-5-hydroxybenzamide
CID 106501584
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-(methylamino)-3-nitrobenzamide
CID 51081266
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
CID 100839712
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-chloro-2H-chromene-3-carboxamide
CID 100851024
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
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N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide (CID 94869858) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide is O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide?
The InChIKey is PCFVLLHMHNKALH-STQMWFEESA-N. The full InChI is InChI=1S/C15H18ClN3O3/c16-10-4-5-11(14(9-10)19(21)22)15(20)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13H,1-3,6-8H2,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide has a molecular weight of 323.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 94869858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).