N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride

C15H20ClN3O3 — CID 119455692

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-2-5-13(18(20)21)8-14(9)15(19)17-12-6-10-3-4-11(7-12)16-10;/h2,5,8,10-12,16H,3-4,6-7H2,1H3,(H,17,19);1H
InChIKeyJZJREHNREMOUKF-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.34
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride (PubChem CID 119455692) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
PubChem CID119455692
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-2-5-13(18(20)21)8-14(9)15(19)17-12-6-10-3-4-11(7-12)16-10;/h2,5,8,10-12,16H,3-4,6-7H2,1H3,(H,17,19);1H
InChIKeyJZJREHNREMOUKF-UHFFFAOYSA-N
XLogP2.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-2-nitrobenzamide
CID 65461644
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-methyl-2-nitrobenzamide
CID 119459081
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5-dimethoxy-2-methylbenzamide;hydrochloride
CID 119458491
N-(2-chlorocyclopentyl)-2-methyl-5-nitrobenzamide
CID 114189376
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61237906
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 119459094
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-methylbenzamide;hydrochloride
CID 119456958

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride (CID 119455692) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride?
The InChIKey is JZJREHNREMOUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-9-2-5-13(18(20)21)8-14(9)15(19)17-12-6-10-3-4-11(7-12)16-10;/h2,5,8,10-12,16H,3-4,6-7H2,1H3,(H,17,19);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119455692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).