N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide

C15H22N2O4 — CID 111444852

IUPACN-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
SMILESCCCC(O)(CCC)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-8-15(19,9-4-2)11-16-14(18)12-6-5-7-13(10-12)17(20)21/h5-7,10,19H,3-4,8-9,11H2,1-2H3,(H,16,18)
InChIKeyCKLMXSCWVMHRDR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.66
Rot. Bonds8

About N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide

N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide (PubChem CID 111444852) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
PubChem CID111444852
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
SMILESCCCC(O)(CCC)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-8-15(19,9-4-2)11-16-14(18)12-6-5-7-13(10-12)17(20)21/h5-7,10,19H,3-4,8-9,11H2,1-2H3,(H,16,18)
InChIKeyCKLMXSCWVMHRDR-UHFFFAOYSA-N
XLogP2.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.66
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

N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide (CID 111444852) is N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide is CCCC(O)(CCC)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide?
The InChIKey is CKLMXSCWVMHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-8-15(19,9-4-2)11-16-14(18)12-6-5-7-13(10-12)17(20)21/h5-7,10,19H,3-4,8-9,11H2,1-2H3,(H,16,18).
What are the key properties of N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide?
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide is sourced from PubChem (CID 111444852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).