3,5-dinitro-1H-indole;ethyl formate

C11H11N3O6 — CID 157479221

IUPAC3,5-dinitro-1H-indole;ethyl formate
SMILESCCOC=O.O=[N+]([O-])c1ccc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5N3O4.C3H6O2/c12-10(13)5-1-2-7-6(3-5)8(4-9-7)11(14)15;1-2-5-3-4/h1-4,9H;3H,2H2,1H3
InChIKeyBVYQKRMGGWKASL-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.16
Rot. Bonds4

About 3,5-dinitro-1H-indole;ethyl formate

3,5-dinitro-1H-indole;ethyl formate (PubChem CID 157479221) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is 3,5-dinitro-1H-indole;ethyl formate.

Molecular Properties

Compound Name3,5-dinitro-1H-indole;ethyl formate
PubChem CID157479221
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name3,5-dinitro-1H-indole;ethyl formate
SMILESCCOC=O.O=[N+]([O-])c1ccc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C8H5N3O4.C3H6O2/c12-10(13)5-1-2-7-6(3-5)8(4-9-7)11(14)15;1-2-5-3-4/h1-4,9H;3H,2H2,1H3
InChIKeyBVYQKRMGGWKASL-UHFFFAOYSA-N
XLogP2.16
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;6-nitro-1H-indole
CID 175264835
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
ethyl formate;5-fluoro-7-nitro-1H-indole
CID 174605817
ethyl formate;3-methyl-1H-indole
CID 174567776
(3-nitro-1H-indol-5-yl)methyl carbamate
CID 175473187
5-nitro-1H-indole-3-sulfinic acid
CID 165454900
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
6-nitro-3-pentanoyl-1H-quinolin-4-one
CID 44560519
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-1H-indole;ethyl formate?
The IUPAC name of 3,5-dinitro-1H-indole;ethyl formate (CID 157479221) is 3,5-dinitro-1H-indole;ethyl formate.
What is the SMILES notation for 3,5-dinitro-1H-indole;ethyl formate?
The canonical SMILES for 3,5-dinitro-1H-indole;ethyl formate is CCOC=O.O=[N+]([O-])c1ccc2[nH]cc([N+](=O)[O-])c2c1.
What is the InChIKey of 3,5-dinitro-1H-indole;ethyl formate?
The InChIKey is BVYQKRMGGWKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4.C3H6O2/c12-10(13)5-1-2-7-6(3-5)8(4-9-7)11(14)15;1-2-5-3-4/h1-4,9H;3H,2H2,1H3.
What are the key properties of 3,5-dinitro-1H-indole;ethyl formate?
3,5-dinitro-1H-indole;ethyl formate has a molecular weight of 281.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1H-indole;ethyl formate is sourced from PubChem (CID 157479221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).