N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide

C12H16N2O4 — CID 71857585

IUPACN-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N2O4/c1-8-6-10(14(16)17)7-9(2)12(8)13-11(15)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeyGADCHDMKFSGPDX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds5

About N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide

N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide (PubChem CID 71857585) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide
PubChem CID71857585
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H16N2O4/c1-8-6-10(14(16)17)7-9(2)12(8)13-11(15)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeyGADCHDMKFSGPDX-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
CID 176910821
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(2,6-dimethyl-4-nitrophenyl)cyclopent-3-ene-1-carboxamide
CID 71857580
2-(4-nitrophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26714074
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
4-(4-methoxy-2-nitrophenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 8537580
N-(2,6-dimethyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 71857584
N-(4-bromo-2,6-difluorophenyl)-3-methoxypropanamide
CID 65498940
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide?
The IUPAC name of N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide (CID 71857585) is N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide.
What is the SMILES notation for N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide?
The canonical SMILES for N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide is COCCC(=O)Nc1c(C)cc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide?
The InChIKey is GADCHDMKFSGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-6-10(14(16)17)7-9(2)12(8)13-11(15)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,13,15).
What are the key properties of N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide?
N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide has a molecular weight of 252.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide is sourced from PubChem (CID 71857585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).