ethyl formate;6-nitro-1H-indole

C11H12N2O4 — CID 175264835

IUPACethyl formate;6-nitro-1H-indole
SMILESCCOC=O.O=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C8H6N2O2.C3H6O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-2-5-3-4/h1-5,9H;3H,2H2,1H3
InChIKeyGHICMWQMQGJMFB-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.26
Rot. Bonds3

About ethyl formate;6-nitro-1H-indole

ethyl formate;6-nitro-1H-indole (PubChem CID 175264835) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl formate;6-nitro-1H-indole.

Molecular Properties

Compound Nameethyl formate;6-nitro-1H-indole
PubChem CID175264835
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl formate;6-nitro-1H-indole
SMILESCCOC=O.O=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C8H6N2O2.C3H6O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-2-5-3-4/h1-5,9H;3H,2H2,1H3
InChIKeyGHICMWQMQGJMFB-UHFFFAOYSA-N
XLogP2.26
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.26
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

3,5-dinitro-1H-indole;ethyl formate
CID 157479221
tert-butyl formate;5-nitro-1H-indole
CID 175288118
ethyl formate;1H-indol-5-amine
CID 157059520
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
5-deuterio-6-nitro-1H-indole
CID 88955440
1H-indole;5-nitro-1H-indole
CID 172790290
ethyl formate;5-(1-pyrrolidin-1-ylethyl)-1H-indole
CID 160831259
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
CID 102911634
ethyl formate;4-methyl-1H-indole
CID 159042142
6-nitro-1H-indol-2-ol
CID 131587849
5-chloro-4-methyl-1H-indole;ethyl formate
CID 174389569
2-decoxy-5-nitrobenzaldehyde
CID 25058968

Frequently Asked Questions

What is the IUPAC name of ethyl formate;6-nitro-1H-indole?
The IUPAC name of ethyl formate;6-nitro-1H-indole (CID 175264835) is ethyl formate;6-nitro-1H-indole.
What is the SMILES notation for ethyl formate;6-nitro-1H-indole?
The canonical SMILES for ethyl formate;6-nitro-1H-indole is CCOC=O.O=[N+]([O-])c1ccc2cc[nH]c2c1.
What is the InChIKey of ethyl formate;6-nitro-1H-indole?
The InChIKey is GHICMWQMQGJMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C3H6O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-2-5-3-4/h1-5,9H;3H,2H2,1H3.
What are the key properties of ethyl formate;6-nitro-1H-indole?
ethyl formate;6-nitro-1H-indole has a molecular weight of 236.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;6-nitro-1H-indole is sourced from PubChem (CID 175264835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).