N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide

C14H20N2O4 — CID 65463249

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-4-14(5-2,9-17)15-13(18)11-8-10(3)6-7-12(11)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyRKLGTDIZUDJESL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.18
Rot. Bonds6

About N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide

N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide (PubChem CID 65463249) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
PubChem CID65463249
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-4-14(5-2,9-17)15-13(18)11-8-10(3)6-7-12(11)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyRKLGTDIZUDJESL-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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

4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide (CID 65463249) is N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide is CCC(CC)(CO)NC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide?
The InChIKey is RKLGTDIZUDJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-14(5-2,9-17)15-13(18)11-8-10(3)6-7-12(11)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide?
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 65463249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).