ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate

C14H16N2O6 — CID 159049388

IUPACethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c2c(ccn2C)c1.CCOC=O
InChIInChI=1S/C11H10N2O4.C3H6O2/c1-7(14)17-9-5-8-3-4-12(2)11(8)10(6-9)13(15)16;1-2-5-3-4/h3-6H,1-2H3;3H,2H2,1H3
InChIKeyJXBNYGDCTDLKRO-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.19
Rot. Bonds4

About ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate

ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate (PubChem CID 159049388) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate.

Molecular Properties

Compound Nameethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
PubChem CID159049388
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c2c(ccn2C)c1.CCOC=O
InChIInChI=1S/C11H10N2O4.C3H6O2/c1-7(14)17-9-5-8-3-4-12(2)11(8)10(6-9)13(15)16;1-2-5-3-4/h3-6H,1-2H3;3H,2H2,1H3
InChIKeyJXBNYGDCTDLKRO-UHFFFAOYSA-N
XLogP2.19
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-methyl-7-nitroindole
CID 67236498
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049
ethyl formate;1-(methoxymethyl)-7-nitroindole
CID 174597081
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
CID 171544953
3,5-dinitro-1H-indole;ethyl formate
CID 157479221
ethyl formate;5-fluoro-7-nitro-1H-indole
CID 174605817
(4-ethyl-3-nitrophenyl) formate
CID 157109477
6-methoxy-1-methyl-8-nitroquinolin-2-one
CID 576199
ethyl formate;4-methyl-3-nitropyridine
CID 174926168

Frequently Asked Questions

What is the IUPAC name of ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate?
The IUPAC name of ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate (CID 159049388) is ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate.
What is the SMILES notation for ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate?
The canonical SMILES for ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate is CC(=O)Oc1cc([N+](=O)[O-])c2c(ccn2C)c1.CCOC=O.
What is the InChIKey of ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate?
The InChIKey is JXBNYGDCTDLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4.C3H6O2/c1-7(14)17-9-5-8-3-4-12(2)11(8)10(6-9)13(15)16;1-2-5-3-4/h3-6H,1-2H3;3H,2H2,1H3.
What are the key properties of ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate?
ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate has a molecular weight of 308.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate is sourced from PubChem (CID 159049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).