N-ethylaniline;2,4,6-trinitrophenol

C14H14N4O7 — CID 121004377

IUPACN-ethylaniline;2,4,6-trinitrophenol
SMILESCCNc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N.C6H3N3O7/c1-2-9-8-6-4-3-5-7-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7,9H,2H2,1H3;1-2,10H
InChIKeySWTWECKQRGFGQW-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.24
Rot. Bonds5

About N-ethylaniline;2,4,6-trinitrophenol

N-ethylaniline;2,4,6-trinitrophenol (PubChem CID 121004377) has the molecular formula C14H14N4O7 and a molecular weight of 350.29 g/mol. Its IUPAC name is N-ethylaniline;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN-ethylaniline;2,4,6-trinitrophenol
PubChem CID121004377
Molecular FormulaC14H14N4O7
Molecular Weight350.29 g/mol
Exact Mass350.09
IUPAC NameN-ethylaniline;2,4,6-trinitrophenol
SMILESCCNc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N.C6H3N3O7/c1-2-9-8-6-4-3-5-7-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7,9H,2H2,1H3;1-2,10H
InChIKeySWTWECKQRGFGQW-UHFFFAOYSA-N
XLogP3.24
TPSA161.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

benzyl(diethyl)sulfanium;2,4,6-trinitrophenol
CID 154879280
2-methyl-4,6-dinitrophenol;phenylhydrazine
CID 87772567
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711
N'-ethyl-N-methylethane-1,2-diamine;bis(2,4,6-trinitrophenol)
CID 131876243
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172

Frequently Asked Questions

What is the IUPAC name of N-ethylaniline;2,4,6-trinitrophenol?
The IUPAC name of N-ethylaniline;2,4,6-trinitrophenol (CID 121004377) is N-ethylaniline;2,4,6-trinitrophenol.
What is the SMILES notation for N-ethylaniline;2,4,6-trinitrophenol?
The canonical SMILES for N-ethylaniline;2,4,6-trinitrophenol is CCNc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethylaniline;2,4,6-trinitrophenol?
The InChIKey is SWTWECKQRGFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H3N3O7/c1-2-9-8-6-4-3-5-7-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7,9H,2H2,1H3;1-2,10H.
What are the key properties of N-ethylaniline;2,4,6-trinitrophenol?
N-ethylaniline;2,4,6-trinitrophenol has a molecular weight of 350.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylaniline;2,4,6-trinitrophenol is sourced from PubChem (CID 121004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).