N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide

C12H15N3O5 — CID 7994128

IUPACN-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-4-12(2,3)13-11(16)8-5-9(14(17)18)7-10(6-8)15(19)20/h5-7H,4H2,1-3H3,(H,13,16)
InChIKeyWVXVWXPUZFMNRY-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.42
Rot. Bonds5

About N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide

N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide (PubChem CID 7994128) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
PubChem CID7994128
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC NameN-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-4-12(2,3)13-11(16)8-5-9(14(17)18)7-10(6-8)15(19)20/h5-7H,4H2,1-3H3,(H,13,16)
InChIKeyWVXVWXPUZFMNRY-UHFFFAOYSA-N
XLogP2.42
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.42
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

3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
CID 113275611
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55918061
2,6-dibromo-N-(2-methylbutan-2-yl)pyridine-4-carboxamide
CID 140870096
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide (CID 7994128) is N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide is CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide?
The InChIKey is WVXVWXPUZFMNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-4-12(2,3)13-11(16)8-5-9(14(17)18)7-10(6-8)15(19)20/h5-7H,4H2,1-3H3,(H,13,16).
What are the key properties of N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide?
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide has a molecular weight of 281.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 7994128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).