dimethyl propanedioate;1-fluoro-4-nitrobenzene

C11H12FNO6 — CID 174733848

IUPACdimethyl propanedioate;1-fluoro-4-nitrobenzene
SMILESCOC(=O)CC(=O)OC.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C6H4FNO2.C5H8O4/c7-5-1-3-6(4-2-5)8(9)10;1-8-4(6)3-5(7)9-2/h1-4H;3H2,1-2H3
InChIKeyGXOXBVJFPTYGEX-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.46
Rot. Bonds3

About dimethyl propanedioate;1-fluoro-4-nitrobenzene

dimethyl propanedioate;1-fluoro-4-nitrobenzene (PubChem CID 174733848) has the molecular formula C11H12FNO6 and a molecular weight of 273.22 g/mol. Its IUPAC name is dimethyl propanedioate;1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Namedimethyl propanedioate;1-fluoro-4-nitrobenzene
PubChem CID174733848
Molecular FormulaC11H12FNO6
Molecular Weight273.22 g/mol
Exact Mass273.06
IUPAC Namedimethyl propanedioate;1-fluoro-4-nitrobenzene
SMILESCOC(=O)CC(=O)OC.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C6H4FNO2.C5H8O4/c7-5-1-3-6(4-2-5)8(9)10;1-8-4(6)3-5(7)9-2/h1-4H;3H2,1-2H3
InChIKeyGXOXBVJFPTYGEX-UHFFFAOYSA-N
XLogP1.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347

Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;1-fluoro-4-nitrobenzene?
The IUPAC name of dimethyl propanedioate;1-fluoro-4-nitrobenzene (CID 174733848) is dimethyl propanedioate;1-fluoro-4-nitrobenzene.
What is the SMILES notation for dimethyl propanedioate;1-fluoro-4-nitrobenzene?
The canonical SMILES for dimethyl propanedioate;1-fluoro-4-nitrobenzene is COC(=O)CC(=O)OC.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of dimethyl propanedioate;1-fluoro-4-nitrobenzene?
The InChIKey is GXOXBVJFPTYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO2.C5H8O4/c7-5-1-3-6(4-2-5)8(9)10;1-8-4(6)3-5(7)9-2/h1-4H;3H2,1-2H3.
What are the key properties of dimethyl propanedioate;1-fluoro-4-nitrobenzene?
dimethyl propanedioate;1-fluoro-4-nitrobenzene has a molecular weight of 273.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;1-fluoro-4-nitrobenzene is sourced from PubChem (CID 174733848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).