2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride

C13H18ClN3O3 — CID 119386306

IUPAC2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCc1c(C(=O)NC2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-11(3-2-4-12(9)16(18)19)13(17)15-10-5-7-14-8-6-10;/h2-4,10,14H,5-8H2,1H3,(H,15,17);1H
InChIKeyNAGRYNKUIPBJNK-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride

2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride (PubChem CID 119386306) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
PubChem CID119386306
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCc1c(C(=O)NC2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-11(3-2-4-12(9)16(18)19)13(17)15-10-5-7-14-8-6-10;/h2-4,10,14H,5-8H2,1H3,(H,15,17);1H
InChIKeyNAGRYNKUIPBJNK-UHFFFAOYSA-N
XLogP1.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.81
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

2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
N-(azepan-4-yl)-2,3-dimethylbenzamide
CID 105060973
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
2-iodo-3-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119387158
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-fluoro-3-methyl-N-piperidin-4-ylbenzamide
CID 81459818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride?
The IUPAC name of 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride (CID 119386306) is 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride is Cc1c(C(=O)NC2CCNCC2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride?
The InChIKey is NAGRYNKUIPBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-9-11(3-2-4-12(9)16(18)19)13(17)15-10-5-7-14-8-6-10;/h2-4,10,14H,5-8H2,1H3,(H,15,17);1H.
What are the key properties of 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride?
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 119386306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).