[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate

C14H17NO6 — CID 175062353

IUPAC[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
SMILESCOC(C)C(C(C)=O)C(=O)OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-9(16)12(10(2)20-3)14(17)21-13(15(18)19)11-7-5-4-6-8-11/h4-8,10,12-13H,1-3H3
InChIKeyOVHYNFAZHUZBQW-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.75
Rot. Bonds7

About [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate

[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate (PubChem CID 175062353) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate.

Molecular Properties

Compound Name[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
PubChem CID175062353
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
SMILESCOC(C)C(C(C)=O)C(=O)OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-9(16)12(10(2)20-3)14(17)21-13(15(18)19)11-7-5-4-6-8-11/h4-8,10,12-13H,1-3H3
InChIKeyOVHYNFAZHUZBQW-UHFFFAOYSA-N
XLogP1.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[nitro(phenyl)methyl] benzoate
CID 87645389
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
[hydroperoxy(nitro)methyl]benzene
CID 22662120
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
CID 150594912
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
CID 177494574

Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate?
The IUPAC name of [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate (CID 175062353) is [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate.
What is the SMILES notation for [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate?
The canonical SMILES for [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate is COC(C)C(C(C)=O)C(=O)OC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate?
The InChIKey is OVHYNFAZHUZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(16)12(10(2)20-3)14(17)21-13(15(18)19)11-7-5-4-6-8-11/h4-8,10,12-13H,1-3H3.
What are the key properties of [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate?
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate has a molecular weight of 295.29 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate is sourced from PubChem (CID 175062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).