nitro 4-fluoro-2-methoxy-3-methylbenzoate

C9H8FNO5 — CID 175370543

IUPACnitro 4-fluoro-2-methoxy-3-methylbenzoate
SMILESCOc1c(C(=O)O[N+](=O)[O-])ccc(F)c1C
InChIInChI=1S/C9H8FNO5/c1-5-7(10)4-3-6(8(5)15-2)9(12)16-11(13)14/h3-4H,1-2H3
InChIKeyDUSJOJHCMKTZMZ-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.49
Rot. Bonds3

About nitro 4-fluoro-2-methoxy-3-methylbenzoate

nitro 4-fluoro-2-methoxy-3-methylbenzoate (PubChem CID 175370543) has the molecular formula C9H8FNO5 and a molecular weight of 229.16 g/mol. Its IUPAC name is nitro 4-fluoro-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namenitro 4-fluoro-2-methoxy-3-methylbenzoate
PubChem CID175370543
Molecular FormulaC9H8FNO5
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Namenitro 4-fluoro-2-methoxy-3-methylbenzoate
SMILESCOc1c(C(=O)O[N+](=O)[O-])ccc(F)c1C
InChIInChI=1S/C9H8FNO5/c1-5-7(10)4-3-6(8(5)15-2)9(12)16-11(13)14/h3-4H,1-2H3
InChIKeyDUSJOJHCMKTZMZ-UHFFFAOYSA-N
XLogP1.49
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.49
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

4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
nitro 5-fluoro-2-hydroxy-3-methylbenzoate
CID 175014292
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
CID 68772729
methyl 2-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117328411
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
calcium;hydride;nitro naphthalene-1-carboxylate
CID 174900820

Frequently Asked Questions

What is the IUPAC name of nitro 4-fluoro-2-methoxy-3-methylbenzoate?
The IUPAC name of nitro 4-fluoro-2-methoxy-3-methylbenzoate (CID 175370543) is nitro 4-fluoro-2-methoxy-3-methylbenzoate.
What is the SMILES notation for nitro 4-fluoro-2-methoxy-3-methylbenzoate?
The canonical SMILES for nitro 4-fluoro-2-methoxy-3-methylbenzoate is COc1c(C(=O)O[N+](=O)[O-])ccc(F)c1C.
What is the InChIKey of nitro 4-fluoro-2-methoxy-3-methylbenzoate?
The InChIKey is DUSJOJHCMKTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5/c1-5-7(10)4-3-6(8(5)15-2)9(12)16-11(13)14/h3-4H,1-2H3.
What are the key properties of nitro 4-fluoro-2-methoxy-3-methylbenzoate?
nitro 4-fluoro-2-methoxy-3-methylbenzoate has a molecular weight of 229.16 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 4-fluoro-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 175370543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).