5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide

C14H16ClN3O3 — CID 61040504

IUPAC5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
SMILESO=C(NC1CCN2CCCC12)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O3/c15-9-3-4-12(18(20)21)10(8-9)14(19)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13H,1-2,5-7H2,(H,16,19)
InChIKeyOZVSLJBLZULOOT-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.21
Rot. Bonds3

About 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide

5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide (PubChem CID 61040504) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
PubChem CID61040504
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
SMILESO=C(NC1CCN2CCCC12)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O3/c15-9-3-4-12(18(20)21)10(8-9)14(19)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13H,1-2,5-7H2,(H,16,19)
InChIKeyOZVSLJBLZULOOT-UHFFFAOYSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.21
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
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N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
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N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
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2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide
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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-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide (CID 61040504) is 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide is O=C(NC1CCN2CCCC12)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide?
The InChIKey is OZVSLJBLZULOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-9-3-4-12(18(20)21)10(8-9)14(19)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13H,1-2,5-7H2,(H,16,19).
What are the key properties of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide?
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide has a molecular weight of 309.75 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 61040504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).