ethyl formate;5-fluoro-7-nitro-1H-indole

C11H11FN2O4 — CID 174605817

IUPACethyl formate;5-fluoro-7-nitro-1H-indole
SMILESCCOC=O.O=[N+]([O-])c1cc(F)cc2cc[nH]c12
InChIInChI=1S/C8H5FN2O2.C3H6O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13;1-2-5-3-4/h1-4,10H;3H,2H2,1H3
InChIKeyUJSXOQTYMKSQEB-UHFFFAOYSA-N
MW254.22 g/mol
LogP2.39
Rot. Bonds3

About ethyl formate;5-fluoro-7-nitro-1H-indole

ethyl formate;5-fluoro-7-nitro-1H-indole (PubChem CID 174605817) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is ethyl formate;5-fluoro-7-nitro-1H-indole.

Molecular Properties

Compound Nameethyl formate;5-fluoro-7-nitro-1H-indole
PubChem CID174605817
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Nameethyl formate;5-fluoro-7-nitro-1H-indole
SMILESCCOC=O.O=[N+]([O-])c1cc(F)cc2cc[nH]c12
InChIInChI=1S/C8H5FN2O2.C3H6O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13;1-2-5-3-4/h1-4,10H;3H,2H2,1H3
InChIKeyUJSXOQTYMKSQEB-UHFFFAOYSA-N
XLogP2.39
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
3,5-dinitro-1H-indole;ethyl formate
CID 157479221
1,3-difluorobenzene;ethyl formate
CID 159397616
ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864172
ethyl formate;4-methyl-3-nitropyridine
CID 174926168
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
ethyl formate;5-nitro-1H-imidazole
CID 174696981
2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
CID 174581681
ethyl formate;1-(methoxymethyl)-7-nitroindole
CID 174597081
ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
CID 159049388

Frequently Asked Questions

What is the IUPAC name of ethyl formate;5-fluoro-7-nitro-1H-indole?
The IUPAC name of ethyl formate;5-fluoro-7-nitro-1H-indole (CID 174605817) is ethyl formate;5-fluoro-7-nitro-1H-indole.
What is the SMILES notation for ethyl formate;5-fluoro-7-nitro-1H-indole?
The canonical SMILES for ethyl formate;5-fluoro-7-nitro-1H-indole is CCOC=O.O=[N+]([O-])c1cc(F)cc2cc[nH]c12.
What is the InChIKey of ethyl formate;5-fluoro-7-nitro-1H-indole?
The InChIKey is UJSXOQTYMKSQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2.C3H6O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13;1-2-5-3-4/h1-4,10H;3H,2H2,1H3.
What are the key properties of ethyl formate;5-fluoro-7-nitro-1H-indole?
ethyl formate;5-fluoro-7-nitro-1H-indole has a molecular weight of 254.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-fluoro-7-nitro-1H-indole is sourced from PubChem (CID 174605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).