N,N-diethylethanamine;2,4,6-trinitrophenol

C12H18N4O7 — CID 44887131

IUPACN,N-diethylethanamine;2,4,6-trinitrophenol
SMILESCCN(CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H15N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-4-7(5-2)6-3/h1-2,10H;4-6H2,1-3H3
InChIKeySBIAWDQKKCMZRS-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.46
Rot. Bonds6

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

N,N-diethylethanamine;2,4,6-trinitrophenol (PubChem CID 44887131) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is N,N-diethylethanamine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-diethylethanamine;2,4,6-trinitrophenol
PubChem CID44887131
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC NameN,N-diethylethanamine;2,4,6-trinitrophenol
SMILESCCN(CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H15N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-4-7(5-2)6-3/h1-2,10H;4-6H2,1-3H3
InChIKeySBIAWDQKKCMZRS-UHFFFAOYSA-N
XLogP2.46
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2,4,6-trinitrophenol?
The IUPAC name of N,N-diethylethanamine;2,4,6-trinitrophenol (CID 44887131) is N,N-diethylethanamine;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-diethylethanamine;2,4,6-trinitrophenol?
The canonical SMILES for N,N-diethylethanamine;2,4,6-trinitrophenol is CCN(CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethylethanamine;2,4,6-trinitrophenol?
The InChIKey is SBIAWDQKKCMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C6H15N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-4-7(5-2)6-3/h1-2,10H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2,4,6-trinitrophenol?
N,N-diethylethanamine;2,4,6-trinitrophenol has a molecular weight of 330.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2,4,6-trinitrophenol is sourced from PubChem (CID 44887131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).