5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide

C12H16N4O4 — CID 106098370

IUPAC5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-12(2,6-10(14)17)15-11(18)8-5-7(13)3-4-9(8)16(19)20/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyOKBYQYBIFCPFCL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.56
Rot. Bonds5

About 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide

5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide (PubChem CID 106098370) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
PubChem CID106098370
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-12(2,6-10(14)17)15-11(18)8-5-7(13)3-4-9(8)16(19)20/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyOKBYQYBIFCPFCL-UHFFFAOYSA-N
XLogP0.56
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(dimethylamino)benzamide
CID 106095375
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 106096207
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286
5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
CID 62155269
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylpyridine-3-carboxamide
CID 106095327
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide (CID 106098370) is 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide is CC(C)(CC(N)=O)NC(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide?
The InChIKey is OKBYQYBIFCPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(2,6-10(14)17)15-11(18)8-5-7(13)3-4-9(8)16(19)20/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide?
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 106098370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).