N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide

C13H18N2O4 — CID 103751033

IUPACN-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)12(7-8-16)14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17)
InChIKeyZHLVIXJROLRNND-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds6

About N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide

N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide (PubChem CID 103751033) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
PubChem CID103751033
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)12(7-8-16)14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17)
InChIKeyZHLVIXJROLRNND-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

1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
CID 97318875
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
N-(1-hydroxy-4-methylpentan-3-yl)-4-propan-2-yloxybenzamide
CID 103782545
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
3,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254979
4-butoxy-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750873
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-(2-amino-2-oxoethoxy)-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750889

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide (CID 103751033) is N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide is CC(C)C(CCO)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide?
The InChIKey is ZHLVIXJROLRNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)12(7-8-16)14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17).
What are the key properties of N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide?
N-(1-hydroxy-4-methylpentan-3-yl)-4-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-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 103751033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).