dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate

C15H16FNO7 — CID 126669365

IUPACdimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCC2
InChIInChI=1S/C15H16FNO7/c1-22-14(18)13(15(19)23-2)10(7-17(20)21)9-5-8-3-4-24-12(8)6-11(9)16/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyPTYQYNRSNCRWFJ-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.08
Rot. Bonds6

About dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate

dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate (PubChem CID 126669365) has the molecular formula C15H16FNO7 and a molecular weight of 341.29 g/mol. Its IUPAC name is dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate
PubChem CID126669365
Molecular FormulaC15H16FNO7
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Namedimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCC2
InChIInChI=1S/C15H16FNO7/c1-22-14(18)13(15(19)23-2)10(7-17(20)21)9-5-8-3-4-24-12(8)6-11(9)16/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyPTYQYNRSNCRWFJ-UHFFFAOYSA-N
XLogP1.08
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate (CID 126669365) is dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCC2.
What is the InChIKey of dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate?
The InChIKey is PTYQYNRSNCRWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO7/c1-22-14(18)13(15(19)23-2)10(7-17(20)21)9-5-8-3-4-24-12(8)6-11(9)16/h5-6,10,13H,3-4,7H2,1-2H3.
What are the key properties of dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate?
dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate has a molecular weight of 341.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 126669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).