N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide

C13H18N2O4 — CID 75504895

IUPACN-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
SMILESCN(CC(C)(C)C)C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)8-14(4)12(17)9-5-6-11(16)10(7-9)15(18)19/h5-7,16H,8H2,1-4H3
InChIKeyTWYKAUZBNCKJCL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.42
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide

N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide (PubChem CID 75504895) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
PubChem CID75504895
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
SMILESCN(CC(C)(C)C)C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)8-14(4)12(17)9-5-6-11(16)10(7-9)15(18)19/h5-7,16H,8H2,1-4H3
InChIKeyTWYKAUZBNCKJCL-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide (CID 75504895) is N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide is CN(CC(C)(C)C)C(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide?
The InChIKey is TWYKAUZBNCKJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)8-14(4)12(17)9-5-6-11(16)10(7-9)15(18)19/h5-7,16H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide?
N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 75504895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).