N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide

C12H15N3O3 — CID 43595120

IUPACN-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-7-2-3-8(4-11(7)15(17)18)12(16)14-10-5-9(13)6-10/h2-4,9-10H,5-6,13H2,1H3,(H,14,16)
InChIKeyMLVOXOAIODYCRX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.12
Rot. Bonds3

About N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide

N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide (PubChem CID 43595120) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
PubChem CID43595120
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-7-2-3-8(4-11(7)15(17)18)12(16)14-10-5-9(13)6-10/h2-4,9-10H,5-6,13H2,1H3,(H,14,16)
InChIKeyMLVOXOAIODYCRX-UHFFFAOYSA-N
XLogP1.12
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.12
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

4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
N-(3-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
4-methyl-3-nitro-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 18573302
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
CID 106365876

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide (CID 43595120) is N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC2CC(N)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide?
The InChIKey is MLVOXOAIODYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-2-3-8(4-11(7)15(17)18)12(16)14-10-5-9(13)6-10/h2-4,9-10H,5-6,13H2,1H3,(H,14,16).
What are the key properties of N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide?
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide has a molecular weight of 249.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 43595120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).