N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide

C12H16N2O4 — CID 65114557

IUPACN-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
SMILESCCC(C)(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-12(2,16)8-13-11(15)9-5-4-6-10(7-9)14(17)18/h4-7,16H,3,8H2,1-2H3,(H,13,15)
InChIKeyJJKYGOJWUANPQU-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.49
Rot. Bonds5

About N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide

N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide (PubChem CID 65114557) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
PubChem CID65114557
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
SMILESCCC(C)(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-12(2,16)8-13-11(15)9-5-4-6-10(7-9)14(17)18/h4-7,16H,3,8H2,1-2H3,(H,13,15)
InChIKeyJJKYGOJWUANPQU-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

3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
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N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
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N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
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N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
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N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
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CID 38449857

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide (CID 65114557) is N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide is CCC(C)(O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide?
The InChIKey is JJKYGOJWUANPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-12(2,16)8-13-11(15)9-5-4-6-10(7-9)14(17)18/h4-7,16H,3,8H2,1-2H3,(H,13,15).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide?
N-(2-hydroxy-2-methylbutyl)-3-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-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 65114557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).