4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid

C13H15NO6 — CID 167613597

IUPAC4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
SMILESCC(C)C(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8(2)11(7-12(15)16)20-13(17)9-5-3-4-6-10(9)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyUHFOMDVHJUJIBP-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.25
Rot. Bonds6

About 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid

4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid (PubChem CID 167613597) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
PubChem CID167613597
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
SMILESCC(C)C(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8(2)11(7-12(15)16)20-13(17)9-5-3-4-6-10(9)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyUHFOMDVHJUJIBP-UHFFFAOYSA-N
XLogP2.25
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid 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

3-(2-nitrobenzoyl)oxypent-4-enoic acid
CID 167547638
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
CID 131861330
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
benzene;2-nitrobenzoic acid
CID 19891435
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid?
The IUPAC name of 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid (CID 167613597) is 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid.
What is the SMILES notation for 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid?
The canonical SMILES for 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid is CC(C)C(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid?
The InChIKey is UHFOMDVHJUJIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8(2)11(7-12(15)16)20-13(17)9-5-3-4-6-10(9)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid?
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid is sourced from PubChem (CID 167613597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).