N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide

C13H18N2O4 — CID 115884620

IUPACN-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8-7-10(5-6-11(8)15(18)19)12(17)14-13(3,4)9(2)16/h5-7,9,16H,1-4H3,(H,14,17)
InChIKeyGYNLLAJSESJICV-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.79
Rot. Bonds4

About N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide

N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide (PubChem CID 115884620) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
PubChem CID115884620
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8-7-10(5-6-11(8)15(18)19)12(17)14-13(3,4)9(2)16/h5-7,9,16H,1-4H3,(H,14,17)
InChIKeyGYNLLAJSESJICV-UHFFFAOYSA-N
XLogP1.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide (CID 115884620) is N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC(C)(C)C(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is GYNLLAJSESJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-7-10(5-6-11(8)15(18)19)12(17)14-13(3,4)9(2)16/h5-7,9,16H,1-4H3,(H,14,17).
What are the key properties of N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide?
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 115884620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).