ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine

C11H15FN2O4 — CID 19087531

IUPACethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
SMILESCCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CNC
InChIInChI=1S/C9H8FNO4.C2H7N/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14;1-3-2/h3-5H,2H2,1H3;3H,1-2H3
InChIKeyUAHHYJQEAYRSNU-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.75
Rot. Bonds3

About ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine

ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine (PubChem CID 19087531) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine.

Molecular Properties

Compound Nameethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
PubChem CID19087531
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Nameethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
SMILESCCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CNC
InChIInChI=1S/C9H8FNO4.C2H7N/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14;1-3-2/h3-5H,2H2,1H3;3H,1-2H3
InChIKeyUAHHYJQEAYRSNU-UHFFFAOYSA-N
XLogP1.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
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ethyl (5-fluoro-2-nitrophenyl) carbonate
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CID 60875833
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ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
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1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine?
The IUPAC name of ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine (CID 19087531) is ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine.
What is the SMILES notation for ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine?
The canonical SMILES for ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine is CCOC(=O)c1cc(F)ccc1[N+](=O)[O-].CNC.
What is the InChIKey of ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine?
The InChIKey is UAHHYJQEAYRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C2H7N/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14;1-3-2/h3-5H,2H2,1H3;3H,1-2H3.
What are the key properties of ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine?
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine has a molecular weight of 258.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine is sourced from PubChem (CID 19087531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).