4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide

C13H16N2O5 — CID 64996817

IUPAC4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(2)11(16)7-14-13(17)9-4-5-12(20-3)10(6-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyQATALUXGNVYHGG-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.56
Rot. Bonds6

About 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide

4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide (PubChem CID 64996817) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
PubChem CID64996817
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(2)11(16)7-14-13(17)9-4-5-12(20-3)10(6-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyQATALUXGNVYHGG-UHFFFAOYSA-N
XLogP1.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363528
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363611
N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 7941785

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide (CID 64996817) is 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide is COc1ccc(C(=O)NCC(=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The InChIKey is QATALUXGNVYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)11(16)7-14-13(17)9-4-5-12(20-3)10(6-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,17).
What are the key properties of 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide is sourced from PubChem (CID 64996817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).