methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate

C13H14FNO6 — CID 155753121

IUPACmethyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(Cc2cc(F)ccc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C13H14FNO6/c1-19-12(16)8-13(20-4-5-21-13)7-9-6-10(14)2-3-11(9)15(17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyISLIOIAPAYDAFF-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate

methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate (PubChem CID 155753121) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate
PubChem CID155753121
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(Cc2cc(F)ccc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C13H14FNO6/c1-19-12(16)8-13(20-4-5-21-13)7-9-6-10(14)2-3-11(9)15(17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyISLIOIAPAYDAFF-UHFFFAOYSA-N
XLogP1.58
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 65020301
[1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutyl]methanamine
CID 65394864
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
4-[(5-fluoro-2-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65393754
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate (CID 155753121) is methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate is COC(=O)CC1(Cc2cc(F)ccc2[N+](=O)[O-])OCCO1.
What is the InChIKey of methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is ISLIOIAPAYDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-19-12(16)8-13(20-4-5-21-13)7-9-6-10(14)2-3-11(9)15(17)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate?
methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 299.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 155753121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).