5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide

C12H16N2O4 — CID 102741753

IUPAC5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8(2)7-13-12(16)10-6-9(15)4-5-11(10)14(17)18/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyIMMWDSLZAQRZEL-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.08
Rot. Bonds5

About 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide

5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide (PubChem CID 102741753) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
PubChem CID102741753
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8(2)7-13-12(16)10-6-9(15)4-5-11(10)14(17)18/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyIMMWDSLZAQRZEL-UHFFFAOYSA-N
XLogP2.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.08
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-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 107076426
N-[2-[cyclopropyl(methyl)amino]propyl]-5-hydroxy-2-nitrobenzamide
CID 107363049
2,4-dihydroxy-N-(2-methylbutyl)benzamide
CID 107722914
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide (CID 102741753) is 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide is CCC(C)CNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide?
The InChIKey is IMMWDSLZAQRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8(2)7-13-12(16)10-6-9(15)4-5-11(10)14(17)18/h4-6,8,15H,3,7H2,1-2H3,(H,13,16).
What are the key properties of 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide?
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 102741753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).