N,N-diethylethanamine;3,4-dinitrophenol

C12H19N3O5 — CID 71360717

IUPACN,N-diethylethanamine;3,4-dinitrophenol
SMILESCCN(CC)CC.O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5.C6H15N/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-4-7(5-2)6-3/h1-3,9H;4-6H2,1-3H3
InChIKeyVOMMIMQNPAFYEB-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.56
Rot. Bonds5

About N,N-diethylethanamine;3,4-dinitrophenol

N,N-diethylethanamine;3,4-dinitrophenol (PubChem CID 71360717) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is N,N-diethylethanamine;3,4-dinitrophenol.

Molecular Properties

Compound NameN,N-diethylethanamine;3,4-dinitrophenol
PubChem CID71360717
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC NameN,N-diethylethanamine;3,4-dinitrophenol
SMILESCCN(CC)CC.O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5.C6H15N/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-4-7(5-2)6-3/h1-3,9H;4-6H2,1-3H3
InChIKeyVOMMIMQNPAFYEB-UHFFFAOYSA-N
XLogP2.56
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
3-amino-4-nitrophenol;ethane
CID 142035460
4-methyl-3-nitrophenol
CID 16271
4-hydroxy-2-nitrophenolate
CID 36690956
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
4-nitro-3-sulfanylphenol
CID 91873870
(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
4-(methylamino)-3-nitrophenol
CID 22832045

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3,4-dinitrophenol?
The IUPAC name of N,N-diethylethanamine;3,4-dinitrophenol (CID 71360717) is N,N-diethylethanamine;3,4-dinitrophenol.
What is the SMILES notation for N,N-diethylethanamine;3,4-dinitrophenol?
The canonical SMILES for N,N-diethylethanamine;3,4-dinitrophenol is CCN(CC)CC.O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethylethanamine;3,4-dinitrophenol?
The InChIKey is VOMMIMQNPAFYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5.C6H15N/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-4-7(5-2)6-3/h1-3,9H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3,4-dinitrophenol?
N,N-diethylethanamine;3,4-dinitrophenol has a molecular weight of 285.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3,4-dinitrophenol is sourced from PubChem (CID 71360717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).