5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide

C14H20N2O4 — CID 107076426

IUPAC5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-13(18)11-7-10(17)5-6-12(11)16(19)20/h5-7,9,17H,8H2,1-4H3,(H,15,18)
InChIKeyOCRBQZLYTQYQFP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.71
Rot. Bonds4

About 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide

5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 107076426) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID107076426
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-13(18)11-7-10(17)5-6-12(11)16(19)20/h5-7,9,17H,8H2,1-4H3,(H,15,18)
InChIKeyOCRBQZLYTQYQFP-UHFFFAOYSA-N
XLogP2.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.71
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

5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
N-[2-[cyclopropyl(methyl)amino]propyl]-5-hydroxy-2-nitrobenzamide
CID 107363049
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
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-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 107076483

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide (CID 107076426) is 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide is CC(CNC(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is OCRBQZLYTQYQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-13(18)11-7-10(17)5-6-12(11)16(19)20/h5-7,9,17H,8H2,1-4H3,(H,15,18).
What are the key properties of 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide?
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 280.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 107076426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).