dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate

C16H18FNO7 — CID 126669435

IUPACdimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCCC2
InChIInChI=1S/C16H18FNO7/c1-23-15(19)14(16(20)24-2)11(8-18(21)22)10-6-9-4-3-5-25-13(9)7-12(10)17/h6-7,11,14H,3-5,8H2,1-2H3
InChIKeyKTDDDBQFIJFETJ-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.47
Rot. Bonds6

About dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate

dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate (PubChem CID 126669435) has the molecular formula C16H18FNO7 and a molecular weight of 355.32 g/mol. Its IUPAC name is dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
PubChem CID126669435
Molecular FormulaC16H18FNO7
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Namedimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCCC2
InChIInChI=1S/C16H18FNO7/c1-23-15(19)14(16(20)24-2)11(8-18(21)22)10-6-9-4-3-5-25-13(9)7-12(10)17/h6-7,11,14H,3-5,8H2,1-2H3
InChIKeyKTDDDBQFIJFETJ-UHFFFAOYSA-N
XLogP1.47
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.47
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-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate (CID 126669435) is dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1cc2c(cc1F)OCCC2.
What is the InChIKey of dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate?
The InChIKey is KTDDDBQFIJFETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO7/c1-23-15(19)14(16(20)24-2)11(8-18(21)22)10-6-9-4-3-5-25-13(9)7-12(10)17/h6-7,11,14H,3-5,8H2,1-2H3.
What are the key properties of dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate?
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate has a molecular weight of 355.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 126669435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).