1-(4-nitrophenyl)-2-pentan-2-yloxyethanone

C13H17NO4 — CID 102982861

IUPAC1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
SMILESCCCC(C)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-3-4-10(2)18-9-13(15)11-5-7-12(8-6-11)14(16)17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyOSJKAICINFRTCV-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.98
Rot. Bonds7

About 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone

1-(4-nitrophenyl)-2-pentan-2-yloxyethanone (PubChem CID 102982861) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
PubChem CID102982861
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
SMILESCCCC(C)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-3-4-10(2)18-9-13(15)11-5-7-12(8-6-11)14(16)17/h5-8,10H,3-4,9H2,1-2H3
InChIKeyOSJKAICINFRTCV-UHFFFAOYSA-N
XLogP2.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
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

butan-2-yl 4-nitrobenzoate
CID 591695
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
1-(4-nitrophenyl)-3-trimethoxysilylheptan-1-one
CID 70539289
1-chloro-4-nitro-2-(pentan-2-yloxymethyl)benzene
CID 102981474
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
1-(2,6-difluorophenyl)-2-pentan-2-yloxyethanone
CID 102982848

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone (CID 102982861) is 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone is CCCC(C)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone?
The InChIKey is OSJKAICINFRTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-10(2)18-9-13(15)11-5-7-12(8-6-11)14(16)17/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone?
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone has a molecular weight of 251.28 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-pentan-2-yloxyethanone is sourced from PubChem (CID 102982861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).