N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide

C14H20N2O4 — CID 90523368

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
SMILESCC(C)(C)C(O)CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2,3)12(17)8-9-15-13(18)10-6-4-5-7-11(10)16(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,15,18)
InChIKeyNXHGGBSTTRQXNC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.12
Rot. Bonds5

About N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide

N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide (PubChem CID 90523368) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
PubChem CID90523368
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
SMILESCC(C)(C)C(O)CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2,3)12(17)8-9-15-13(18)10-6-4-5-7-11(10)16(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,15,18)
InChIKeyNXHGGBSTTRQXNC-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.12
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-hydroxy-4,4-dimethylpentyl)-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

N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
CID 90524043
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide
CID 95984626
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523327
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
CID 121133067
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide (CID 90523368) is N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide is CC(C)(C)C(O)CCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide?
The InChIKey is NXHGGBSTTRQXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)12(17)8-9-15-13(18)10-6-4-5-7-11(10)16(19)20/h4-7,12,17H,8-9H2,1-3H3,(H,15,18).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide?
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide is sourced from PubChem (CID 90523368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).