methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate

C15H12FNO4 — CID 115512405

IUPACmethyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4/c1-9-5-12(16)3-4-14(9)10-6-11(15(18)21-2)8-13(7-10)17(19)20/h3-8H,1-2H3
InChIKeyHGHWHXDWJFBVKZ-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate

methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate (PubChem CID 115512405) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
PubChem CID115512405
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Namemethyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO4/c1-9-5-12(16)3-4-14(9)10-6-11(15(18)21-2)8-13(7-10)17(19)20/h3-8H,1-2H3
InChIKeyHGHWHXDWJFBVKZ-UHFFFAOYSA-N
XLogP3.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate (CID 115512405) is methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate is COC(=O)c1cc(-c2ccc(F)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate?
The InChIKey is HGHWHXDWJFBVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-9-5-12(16)3-4-14(9)10-6-11(15(18)21-2)8-13(7-10)17(19)20/h3-8H,1-2H3.
What are the key properties of methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate?
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate has a molecular weight of 289.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate is sourced from PubChem (CID 115512405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).