N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine

C12H14N4O6 — CID 102097958

IUPACN-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine
SMILESCOC(CNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]ccc12)OC
InChIInChI=1S/C12H14N4O6/c1-21-10(22-2)6-14-12-7-3-4-13-11(7)8(15(17)18)5-9(12)16(19)20/h3-5,10,13-14H,6H2,1-2H3
InChIKeyJFJXZOAKFNROHX-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.02
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine

N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine (PubChem CID 102097958) has the molecular formula C12H14N4O6 and a molecular weight of 310.27 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine
PubChem CID102097958
Molecular FormulaC12H14N4O6
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC NameN-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine
SMILESCOC(CNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]ccc12)OC
InChIInChI=1S/C12H14N4O6/c1-21-10(22-2)6-14-12-7-3-4-13-11(7)8(15(17)18)5-9(12)16(19)20/h3-5,10,13-14H,6H2,1-2H3
InChIKeyJFJXZOAKFNROHX-UHFFFAOYSA-N
XLogP2.02
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
4,7-dimethoxy-5-nitro-1H-indole
CID 83822743
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120
7-nitro-1H-indol-4-amine
CID 83816689
N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
CID 107390155
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
7-methyl-4-nitro-1H-indole
CID 21218311
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine (CID 102097958) is N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine is COC(CNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]ccc12)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine?
The InChIKey is JFJXZOAKFNROHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O6/c1-21-10(22-2)6-14-12-7-3-4-13-11(7)8(15(17)18)5-9(12)16(19)20/h3-5,10,13-14H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine?
N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine has a molecular weight of 310.27 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine is sourced from PubChem (CID 102097958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).