N-ethyl-2,4-dinitro-N-propylaniline;yttrium

C11H14N3O4Y- — CID 59325886

IUPACN-ethyl-2,4-dinitro-N-propylaniline;yttrium
SMILES[CH2-]CN(CCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Y]
InChIInChI=1S/C11H14N3O4.Y/c1-3-7-12(4-2)10-6-5-9(13(15)16)8-11(10)14(17)18;/h5-6,8H,2-4,7H2,1H3;/q-1;
InChIKeyPUOLVTBDXYAGBB-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.55
Rot. Bonds6

About N-ethyl-2,4-dinitro-N-propylaniline;yttrium

N-ethyl-2,4-dinitro-N-propylaniline;yttrium (PubChem CID 59325886) has the molecular formula C11H14N3O4Y- and a molecular weight of 341.16 g/mol. Its IUPAC name is N-ethyl-2,4-dinitro-N-propylaniline;yttrium.

Molecular Properties

Compound NameN-ethyl-2,4-dinitro-N-propylaniline;yttrium
PubChem CID59325886
Molecular FormulaC11H14N3O4Y-
Molecular Weight341.16 g/mol
Exact Mass341.00
IUPAC NameN-ethyl-2,4-dinitro-N-propylaniline;yttrium
SMILES[CH2-]CN(CCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Y]
InChIInChI=1S/C11H14N3O4.Y/c1-3-7-12(4-2)10-6-5-9(13(15)16)8-11(10)14(17)18;/h5-6,8H,2-4,7H2,1H3;/q-1;
InChIKeyPUOLVTBDXYAGBB-UHFFFAOYSA-N
XLogP2.55
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
1-(2,4-dinitro-N-propylanilino)-3-methylbutane-2,3-diol
CID 11616840
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
CID 62506474

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,4-dinitro-N-propylaniline;yttrium?
The IUPAC name of N-ethyl-2,4-dinitro-N-propylaniline;yttrium (CID 59325886) is N-ethyl-2,4-dinitro-N-propylaniline;yttrium.
What is the SMILES notation for N-ethyl-2,4-dinitro-N-propylaniline;yttrium?
The canonical SMILES for N-ethyl-2,4-dinitro-N-propylaniline;yttrium is [CH2-]CN(CCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Y].
What is the InChIKey of N-ethyl-2,4-dinitro-N-propylaniline;yttrium?
The InChIKey is PUOLVTBDXYAGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O4.Y/c1-3-7-12(4-2)10-6-5-9(13(15)16)8-11(10)14(17)18;/h5-6,8H,2-4,7H2,1H3;/q-1;.
What are the key properties of N-ethyl-2,4-dinitro-N-propylaniline;yttrium?
N-ethyl-2,4-dinitro-N-propylaniline;yttrium has a molecular weight of 341.16 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,4-dinitro-N-propylaniline;yttrium is sourced from PubChem (CID 59325886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).