propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate

C12H13NO6 — CID 59128263

IUPACpropan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
SMILESCC(C)OC(=O)C(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(2)19-12(15)11(14)10-5-3-9(4-6-10)7-18-13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOSWMMEAHXXXTJH-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.53
Rot. Bonds6

About propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate

propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate (PubChem CID 59128263) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
PubChem CID59128263
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namepropan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
SMILESCC(C)OC(=O)C(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(2)19-12(15)11(14)10-5-3-9(4-6-10)7-18-13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOSWMMEAHXXXTJH-UHFFFAOYSA-N
XLogP1.53
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
(4-acetylphenyl)methyl nitrate
CID 58158806
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
(4-aminooxyphenyl)methyl nitrate
CID 144534541
[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
CID 11225896
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
CID 71676929
silver;carbanide;4-ethylbenzoic acid;molecular iodine;nitric acid;4-(nitrooxymethyl)benzoic acid;silver;hydroiodide
CID 162098408
benzyl nitrate;toluene
CID 175247849
3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid
CID 68783492

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate (CID 59128263) is propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate is CC(C)OC(=O)C(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate?
The InChIKey is OSWMMEAHXXXTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(2)19-12(15)11(14)10-5-3-9(4-6-10)7-18-13(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate?
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate has a molecular weight of 267.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 59128263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).