4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide

C13H18N2O4 — CID 78838149

IUPAC4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)10-5-4-9(8-11(10)15(18)19)12(17)14-6-7-16/h4-5,8,16H,6-7H2,1-3H3,(H,14,17)
InChIKeyXNBYABACGUKOQY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.61
Rot. Bonds4

About 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide

4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide (PubChem CID 78838149) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
PubChem CID78838149
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)10-5-4-9(8-11(10)15(18)19)12(17)14-6-7-16/h4-5,8,16H,6-7H2,1-3H3,(H,14,17)
InChIKeyXNBYABACGUKOQY-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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

2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
CID 119529489
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
CID 78858316
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78861277
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
4-methyl-3-nitro-N-propylbenzamide
CID 2057629

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide (CID 78838149) is 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide is CC(C)(C)c1ccc(C(=O)NCCO)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide?
The InChIKey is XNBYABACGUKOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)10-5-4-9(8-11(10)15(18)19)12(17)14-6-7-16/h4-5,8,16H,6-7H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide?
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 78838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).