N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide

C13H18N2O4 — CID 112695764

IUPACN-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
SMILESCCC(C)(O)CNC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-13(3,17)8-14-12(16)10-5-9(2)6-11(7-10)15(18)19/h5-7,17H,4,8H2,1-3H3,(H,14,16)
InChIKeyPOHWAWMDSUBCHU-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.79
Rot. Bonds5

About N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide

N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide (PubChem CID 112695764) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
PubChem CID112695764
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
SMILESCCC(C)(O)CNC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-13(3,17)8-14-12(16)10-5-9(2)6-11(7-10)15(18)19/h5-7,17H,4,8H2,1-3H3,(H,14,16)
InChIKeyPOHWAWMDSUBCHU-UHFFFAOYSA-N
XLogP1.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.79
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'}

Analyze N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
CID 104857171
N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
CID 111479800
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
3,5-dibromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 103908910
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide (CID 112695764) is N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide is CCC(C)(O)CNC(=O)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide?
The InChIKey is POHWAWMDSUBCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-13(3,17)8-14-12(16)10-5-9(2)6-11(7-10)15(18)19/h5-7,17H,4,8H2,1-3H3,(H,14,16).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide?
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.79, 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-methyl-5-nitrobenzamide is sourced from PubChem (CID 112695764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).