N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide

C12H16N2O4 — CID 64557384

IUPACN-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(CO)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-12(2,8-15)13-11(16)9-6-4-5-7-10(9)14(17)18/h4-7,15H,3,8H2,1-2H3,(H,13,16)
InChIKeyKCUYTTZJSCMMJT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.49
Rot. Bonds5

About N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide

N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 64557384) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID64557384
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(CO)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-12(2,8-15)13-11(16)9-6-4-5-7-10(9)14(17)18/h4-7,15H,3,8H2,1-2H3,(H,13,16)
InChIKeyKCUYTTZJSCMMJT-UHFFFAOYSA-N
XLogP1.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.49
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-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
2-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzamide
CID 106331395
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331363
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N-(1-hydroxy-2-methylbutan-2-yl)-2-(propan-2-ylamino)benzamide
CID 64549729
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327
2-bromo-N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbenzamide
CID 113372142
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide (CID 64557384) is N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide is CCC(C)(CO)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is KCUYTTZJSCMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-12(2,8-15)13-11(16)9-6-4-5-7-10(9)14(17)18/h4-7,15H,3,8H2,1-2H3,(H,13,16).
What are the key properties of N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide?
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 64557384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).