[1-(2-formylphenyl)-2-nitropropyl] acetate

C12H13NO5 — CID 11572371

IUPAC[1-(2-formylphenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccccc1C=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(13(16)17)12(18-9(2)15)11-6-4-3-5-10(11)7-14/h3-8,12H,1-2H3
InChIKeyXUMRPYNRTDFVFR-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.77
Rot. Bonds5

About [1-(2-formylphenyl)-2-nitropropyl] acetate

[1-(2-formylphenyl)-2-nitropropyl] acetate (PubChem CID 11572371) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [1-(2-formylphenyl)-2-nitropropyl] acetate.

Molecular Properties

Compound Name[1-(2-formylphenyl)-2-nitropropyl] acetate
PubChem CID11572371
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[1-(2-formylphenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccccc1C=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(13(16)17)12(18-9(2)15)11-6-4-3-5-10(11)7-14/h3-8,12H,1-2H3
InChIKeyXUMRPYNRTDFVFR-UHFFFAOYSA-N
XLogP1.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[2-chloro-1-(2-ethenylphenyl)ethyl] acetate
CID 10704383
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
1-[2-[(E)-hydroxyiminomethyl]phenyl]ethyl acetate
CID 87619875
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824
[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate
CID 135086032
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231
(2-formylphenyl) nitrate;methanol
CID 175529828
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807

Frequently Asked Questions

What is the IUPAC name of [1-(2-formylphenyl)-2-nitropropyl] acetate?
The IUPAC name of [1-(2-formylphenyl)-2-nitropropyl] acetate (CID 11572371) is [1-(2-formylphenyl)-2-nitropropyl] acetate.
What is the SMILES notation for [1-(2-formylphenyl)-2-nitropropyl] acetate?
The canonical SMILES for [1-(2-formylphenyl)-2-nitropropyl] acetate is CC(=O)OC(c1ccccc1C=O)C(C)[N+](=O)[O-].
What is the InChIKey of [1-(2-formylphenyl)-2-nitropropyl] acetate?
The InChIKey is XUMRPYNRTDFVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(13(16)17)12(18-9(2)15)11-6-4-3-5-10(11)7-14/h3-8,12H,1-2H3.
What are the key properties of [1-(2-formylphenyl)-2-nitropropyl] acetate?
[1-(2-formylphenyl)-2-nitropropyl] acetate has a molecular weight of 251.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-formylphenyl)-2-nitropropyl] acetate is sourced from PubChem (CID 11572371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).