methyl 2-fluoro-4-nitro-5-phenoxybenzoate

C14H10FNO5 — CID 104699136

IUPACmethyl 2-fluoro-4-nitro-5-phenoxybenzoate
SMILESCOC(=O)c1cc(Oc2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FNO5/c1-20-14(17)10-7-13(12(16(18)19)8-11(10)15)21-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyPUARUIZHVUIDKP-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.31
Rot. Bonds4

About methyl 2-fluoro-4-nitro-5-phenoxybenzoate

methyl 2-fluoro-4-nitro-5-phenoxybenzoate (PubChem CID 104699136) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-phenoxybenzoate
PubChem CID104699136
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Namemethyl 2-fluoro-4-nitro-5-phenoxybenzoate
SMILESCOC(=O)c1cc(Oc2ccccc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FNO5/c1-20-14(17)10-7-13(12(16(18)19)8-11(10)15)21-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyPUARUIZHVUIDKP-UHFFFAOYSA-N
XLogP3.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
CID 104699220
methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
CID 104699175
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 104699229
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
(4-fluoro-2-nitro-5-phenoxyphenyl)methanol
CID 59778138

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-phenoxybenzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-phenoxybenzoate (CID 104699136) is methyl 2-fluoro-4-nitro-5-phenoxybenzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-phenoxybenzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-phenoxybenzoate is COC(=O)c1cc(Oc2ccccc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-nitro-5-phenoxybenzoate?
The InChIKey is PUARUIZHVUIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-20-14(17)10-7-13(12(16(18)19)8-11(10)15)21-9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-phenoxybenzoate?
methyl 2-fluoro-4-nitro-5-phenoxybenzoate has a molecular weight of 291.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-phenoxybenzoate is sourced from PubChem (CID 104699136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).