3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide

C13H19N3O3 — CID 115548112

IUPAC3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-4-6-9(2)15-13(17)10-7-5-8-11(14-3)12(10)16(18)19/h5,7-9,14H,4,6H2,1-3H3,(H,15,17)
InChIKeyPVBWTXXODMYFPO-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.55
Rot. Bonds6

About 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide

3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide (PubChem CID 115548112) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
PubChem CID115548112
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-4-6-9(2)15-13(17)10-7-5-8-11(14-3)12(10)16(18)19/h5,7-9,14H,4,6H2,1-3H3,(H,15,17)
InChIKeyPVBWTXXODMYFPO-UHFFFAOYSA-N
XLogP2.55
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.55
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-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
CID 115548892
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331
3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218033
3-fluoro-2-(methylamino)-N-pentan-2-ylbenzamide
CID 55101629
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide (CID 115548112) is 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide?
The InChIKey is PVBWTXXODMYFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-6-9(2)15-13(17)10-7-5-8-11(14-3)12(10)16(18)19/h5,7-9,14H,4,6H2,1-3H3,(H,15,17).
What are the key properties of 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide?
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide is sourced from PubChem (CID 115548112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).