methyl 2-fluoro-4-methyl-3-nitrobenzoate

C9H8FNO4 — CID 131875204

IUPACmethyl 2-fluoro-4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H8FNO4/c1-5-3-4-6(9(12)15-2)7(10)8(5)11(13)14/h3-4H,1-2H3
InChIKeyYNBXRNUWQKSSEH-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.83
Rot. Bonds2

About methyl 2-fluoro-4-methyl-3-nitrobenzoate

methyl 2-fluoro-4-methyl-3-nitrobenzoate (PubChem CID 131875204) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is methyl 2-fluoro-4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-methyl-3-nitrobenzoate
PubChem CID131875204
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Namemethyl 2-fluoro-4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H8FNO4/c1-5-3-4-6(9(12)15-2)7(10)8(5)11(13)14/h3-4H,1-2H3
InChIKeyYNBXRNUWQKSSEH-UHFFFAOYSA-N
XLogP1.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.83
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 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-methyl-3-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-4-methyl-3-nitrobenzoate (CID 131875204) is methyl 2-fluoro-4-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-4-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-4-methyl-3-nitrobenzoate is COC(=O)c1ccc(C)c([N+](=O)[O-])c1F.
What is the InChIKey of methyl 2-fluoro-4-methyl-3-nitrobenzoate?
The InChIKey is YNBXRNUWQKSSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-5-3-4-6(9(12)15-2)7(10)8(5)11(13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-fluoro-4-methyl-3-nitrobenzoate?
methyl 2-fluoro-4-methyl-3-nitrobenzoate has a molecular weight of 213.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-methyl-3-nitrobenzoate is sourced from PubChem (CID 131875204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).