N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide

C13H18N2O4 — CID 107076627

IUPACN-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
SMILESCC(C)(C)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)6-7-14-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,14,17)
InChIKeyGBCHXGZJZGUECP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.47
Rot. Bonds4

About N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide

N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide (PubChem CID 107076627) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
PubChem CID107076627
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
SMILESCC(C)(C)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)6-7-14-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,14,17)
InChIKeyGBCHXGZJZGUECP-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-(3,3-dimethylbutyl)-5-hydroxy-2-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

5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 107076426
5-hydroxy-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 102741166
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide (CID 107076627) is N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide is CC(C)(C)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide?
The InChIKey is GBCHXGZJZGUECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)6-7-14-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,14,17).
What are the key properties of N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide?
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 107076627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).