methyl 4-fluoro-2-methyl-6-nitrobenzoate

C9H8FNO4 — CID 134647711

IUPACmethyl 4-fluoro-2-methyl-6-nitrobenzoate
SMILESCOC(=O)c1c(C)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5-3-6(10)4-7(11(13)14)8(5)9(12)15-2/h3-4H,1-2H3
InChIKeyBEWXJHXHFPFSAG-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.83
Rot. Bonds2

About methyl 4-fluoro-2-methyl-6-nitrobenzoate

methyl 4-fluoro-2-methyl-6-nitrobenzoate (PubChem CID 134647711) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is methyl 4-fluoro-2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methyl-6-nitrobenzoate
PubChem CID134647711
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Namemethyl 4-fluoro-2-methyl-6-nitrobenzoate
SMILESCOC(=O)c1c(C)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5-3-6(10)4-7(11(13)14)8(5)9(12)15-2/h3-4H,1-2H3
InChIKeyBEWXJHXHFPFSAG-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 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methyl-6-nitrobenzoate?
The IUPAC name of methyl 4-fluoro-2-methyl-6-nitrobenzoate (CID 134647711) is methyl 4-fluoro-2-methyl-6-nitrobenzoate.
What is the SMILES notation for methyl 4-fluoro-2-methyl-6-nitrobenzoate?
The canonical SMILES for methyl 4-fluoro-2-methyl-6-nitrobenzoate is COC(=O)c1c(C)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-fluoro-2-methyl-6-nitrobenzoate?
The InChIKey is BEWXJHXHFPFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-5-3-6(10)4-7(11(13)14)8(5)9(12)15-2/h3-4H,1-2H3.
What are the key properties of methyl 4-fluoro-2-methyl-6-nitrobenzoate?
methyl 4-fluoro-2-methyl-6-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 4-fluoro-2-methyl-6-nitrobenzoate is sourced from PubChem (CID 134647711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).