N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide

C13H18N2O4 — CID 103771399

IUPACN-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(2)6-12(16)8-14-13(17)10-4-3-5-11(7-10)15(18)19/h3-5,7,9,12,16H,6,8H2,1-2H3,(H,14,17)
InChIKeyRNNQSYMZZDAYLL-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds6

About N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide

N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide (PubChem CID 103771399) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
PubChem CID103771399
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(2)6-12(16)8-14-13(17)10-4-3-5-11(7-10)15(18)19/h3-5,7,9,12,16H,6,8H2,1-2H3,(H,14,17)
InChIKeyRNNQSYMZZDAYLL-UHFFFAOYSA-N
XLogP1.73
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.73
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

3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-(2-hydroxy-4-methylpentyl)-2-(3-nitrophenoxy)acetamide
CID 103771368
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide (CID 103771399) is N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide is CC(C)CC(O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide?
The InChIKey is RNNQSYMZZDAYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)6-12(16)8-14-13(17)10-4-3-5-11(7-10)15(18)19/h3-5,7,9,12,16H,6,8H2,1-2H3,(H,14,17).
What are the key properties of N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide?
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide is sourced from PubChem (CID 103771399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).