N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide

C14H20N2O4 — CID 103750772

IUPACN-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CCO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9(2)12(7-8-17)15-14(18)11-6-4-5-10(3)13(11)16(19)20/h4-6,9,12,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyOGIXTZFYQAGHNE-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds6

About N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide

N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide (PubChem CID 103750772) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
PubChem CID103750772
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(CCO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9(2)12(7-8-17)15-14(18)11-6-4-5-10(3)13(11)16(19)20/h4-6,9,12,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyOGIXTZFYQAGHNE-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
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-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
2,3-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103751041
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide (CID 103750772) is N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(CCO)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is OGIXTZFYQAGHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)12(7-8-17)15-14(18)11-6-4-5-10(3)13(11)16(19)20/h4-6,9,12,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide?
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.04, 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)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 103750772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).