ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol

C19H18N4O9 — CID 2752817

IUPACethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
SMILESCCOC(=O)C1(C)C(C)=Nc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO2.C6H3N3O7/c1-4-16-12(15)13(3)9(2)14-11-8-6-5-7-10(11)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,4H2,1-3H3;1-2,10H
InChIKeyLACQDZSXTRZHNA-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol

ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol (PubChem CID 2752817) has the molecular formula C19H18N4O9 and a molecular weight of 446.37 g/mol. Its IUPAC name is ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol.

Molecular Properties

Compound Nameethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
PubChem CID2752817
Molecular FormulaC19H18N4O9
Molecular Weight446.37 g/mol
Exact Mass446.11
IUPAC Nameethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
SMILESCCOC(=O)C1(C)C(C)=Nc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO2.C6H3N3O7/c1-4-16-12(15)13(3)9(2)14-11-8-6-5-7-10(11)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,4H2,1-3H3;1-2,10H
InChIKeyLACQDZSXTRZHNA-UHFFFAOYSA-N
XLogP3.73
TPSA188.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 45047891
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CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
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CID 2750069

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol?
The IUPAC name of ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol (CID 2752817) is ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol.
What is the SMILES notation for ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol?
The canonical SMILES for ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol is CCOC(=O)C1(C)C(C)=Nc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol?
The InChIKey is LACQDZSXTRZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C6H3N3O7/c1-4-16-12(15)13(3)9(2)14-11-8-6-5-7-10(11)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,4H2,1-3H3;1-2,10H.
What are the key properties of ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol?
ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol has a molecular weight of 446.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol is sourced from PubChem (CID 2752817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).