N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide

C13H15N3O3 — CID 65460445

IUPACN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2C3CNCC32)c1
InChIInChI=1S/C13H15N3O3/c1-7-2-3-11(16(18)19)8(4-7)13(17)15-12-9-5-14-6-10(9)12/h2-4,9-10,12,14H,5-6H2,1H3,(H,15,17)
InChIKeyUZOZQPALRCQXAR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.85
Rot. Bonds3

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide

N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide (PubChem CID 65460445) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
PubChem CID65460445
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC2C3CNCC32)c1
InChIInChI=1S/C13H15N3O3/c1-7-2-3-11(16(18)19)8(4-7)13(17)15-12-9-5-14-6-10(9)12/h2-4,9-10,12,14H,5-6H2,1H3,(H,15,17)
InChIKeyUZOZQPALRCQXAR-UHFFFAOYSA-N
XLogP0.85
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.85
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-(3-azabicyclo[3.1.0]hexan-6-yl)-2-hydroxy-5-methylbenzamide
CID 43594423
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-2-nitrobenzamide
CID 65461644
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
CID 66197087
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
N-(4-aminocyclohexyl)-5-methyl-2-nitrobenzamide;hydrochloride
CID 119476368
N-(2-amino-4-ethoxycyclobutyl)-5-methyl-2-nitrobenzamide
CID 66197030
N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599074
N-(azetidin-3-yl)-N-ethyl-5-methyl-2-nitrobenzamide
CID 66182534
5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556879
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-nitrofuran-2-carboxamide
CID 43594400

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide (CID 65460445) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC2C3CNCC32)c1.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide?
The InChIKey is UZOZQPALRCQXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-2-3-11(16(18)19)8(4-7)13(17)15-12-9-5-14-6-10(9)12/h2-4,9-10,12,14H,5-6H2,1H3,(H,15,17).
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide?
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide has a molecular weight of 261.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 65460445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).