ethyl 4-fluoro-3-methyl-5-nitrobenzoate

C10H10FNO4 — CID 63210460

IUPACethyl 4-fluoro-3-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3
InChIKeyJGIVBCPOCNRYMG-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.22
Rot. Bonds3

About ethyl 4-fluoro-3-methyl-5-nitrobenzoate

ethyl 4-fluoro-3-methyl-5-nitrobenzoate (PubChem CID 63210460) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is ethyl 4-fluoro-3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-methyl-5-nitrobenzoate
PubChem CID63210460
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Nameethyl 4-fluoro-3-methyl-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3
InChIKeyJGIVBCPOCNRYMG-UHFFFAOYSA-N
XLogP2.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.22
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

ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-methyl-5-nitrobenzoate?
The IUPAC name of ethyl 4-fluoro-3-methyl-5-nitrobenzoate (CID 63210460) is ethyl 4-fluoro-3-methyl-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-fluoro-3-methyl-5-nitrobenzoate?
The canonical SMILES for ethyl 4-fluoro-3-methyl-5-nitrobenzoate is CCOC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-fluoro-3-methyl-5-nitrobenzoate?
The InChIKey is JGIVBCPOCNRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-3-16-10(13)7-4-6(2)9(11)8(5-7)12(14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-fluoro-3-methyl-5-nitrobenzoate?
ethyl 4-fluoro-3-methyl-5-nitrobenzoate has a molecular weight of 227.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-methyl-5-nitrobenzoate is sourced from PubChem (CID 63210460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).