methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate

C12H13FN2O5 — CID 104699514

IUPACmethyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O5/c1-19-12(16)8-6-10(14-2-4-20-5-3-14)11(15(17)18)7-9(8)13/h6-7H,2-5H2,1H3
InChIKeySISAZCPCMWLUGV-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate

methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate (PubChem CID 104699514) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
PubChem CID104699514
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O5/c1-19-12(16)8-6-10(14-2-4-20-5-3-14)11(15(17)18)7-9(8)13/h6-7H,2-5H2,1H3
InChIKeySISAZCPCMWLUGV-UHFFFAOYSA-N
XLogP1.36
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.36
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

2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
CID 162517365

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate (CID 104699514) is methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate is COC(=O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate?
The InChIKey is SISAZCPCMWLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-19-12(16)8-6-10(14-2-4-20-5-3-14)11(15(17)18)7-9(8)13/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate?
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate has a molecular weight of 284.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate is sourced from PubChem (CID 104699514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).