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

C14H18N4O3 — CID 115679070

IUPAC2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
SMILESNc1c(C(=O)NC2CCN3CCCC23)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c15-13-9(3-1-4-12(13)18(20)21)14(19)16-10-6-8-17-7-2-5-11(10)17/h1,3-4,10-11H,2,5-8,15H2,(H,16,19)
InChIKeyKYJXBDCPZPDHGD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds3

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

2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide (PubChem CID 115679070) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
PubChem CID115679070
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
SMILESNc1c(C(=O)NC2CCN3CCCC23)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c15-13-9(3-1-4-12(13)18(20)21)14(19)16-10-6-8-17-7-2-5-11(10)17/h1,3-4,10-11H,2,5-8,15H2,(H,16,19)
InChIKeyKYJXBDCPZPDHGD-UHFFFAOYSA-N
XLogP1.14
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,3-dimethylcyclopentyl)-3-nitrobenzamide
CID 115936836
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
CID 60941055
2-amino-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 115694309
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-hydrazinylbenzamide
CID 62247113
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)benzamide;dihydrochloride
CID 119946727
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyridine-3-carboxamide
CID 104586290
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
CID 71938416
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
3-bromo-2-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 113363104
2-amino-5-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 43696372

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide (CID 115679070) is 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide is Nc1c(C(=O)NC2CCN3CCCC23)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide?
The InChIKey is KYJXBDCPZPDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-13-9(3-1-4-12(13)18(20)21)14(19)16-10-6-8-17-7-2-5-11(10)17/h1,3-4,10-11H,2,5-8,15H2,(H,16,19).
What are the key properties of 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide?
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 115679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).