dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate

C12H13NO7 — CID 177494574

IUPACdimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO7/c1-18-11(14)9(12(15)19-2)10(20-13(16)17)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyDHJRLSGUJFMUKY-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.90
Rot. Bonds6

About dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate

dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate (PubChem CID 177494574) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
PubChem CID177494574
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Namedimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO7/c1-18-11(14)9(12(15)19-2)10(20-13(16)17)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyDHJRLSGUJFMUKY-UHFFFAOYSA-N
XLogP0.90
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
CID 118919044
methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
CID 150594912

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate (CID 177494574) is dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate?
The InChIKey is DHJRLSGUJFMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-18-11(14)9(12(15)19-2)10(20-13(16)17)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3.
What are the key properties of dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate?
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate has a molecular weight of 283.24 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate is sourced from PubChem (CID 177494574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).