N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide

C11H13N3O3 — CID 112701331

IUPACN-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NC2CNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3/c1-7-2-8(4-10(3-7)14(16)17)11(15)13-9-5-12-6-9/h2-4,9,12H,5-6H2,1H3,(H,13,15)
InChIKeyKOFUYIJASWGDLS-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.60
Rot. Bonds3

About N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide

N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide (PubChem CID 112701331) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
PubChem CID112701331
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NC2CNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3/c1-7-2-8(4-10(3-7)14(16)17)11(15)13-9-5-12-6-9/h2-4,9,12H,5-6H2,1H3,(H,13,15)
InChIKeyKOFUYIJASWGDLS-UHFFFAOYSA-N
XLogP0.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.60
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-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321098
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
CID 111696318
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
N-(azetidin-3-yl)-3-methylbenzamide
CID 66186058
N-(azetidin-3-yl)-2,3-dichloro-5-nitrobenzamide
CID 107192016
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide (CID 112701331) is N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NC2CNC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide?
The InChIKey is KOFUYIJASWGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-2-8(4-10(3-7)14(16)17)11(15)13-9-5-12-6-9/h2-4,9,12H,5-6H2,1H3,(H,13,15).
What are the key properties of N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide?
N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide has a molecular weight of 235.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 112701331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).