1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene

C14H20N2O5 — CID 174781659

IUPAC1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene
SMILESCCCC(CC)(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-9-14(5-2,6-3)21-13-8-7-11(15(17)18)10-12(13)16(19)20/h7-8,10H,4-6,9H2,1-3H3
InChIKeyUCTWZMZQFGHUOP-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.24
Rot. Bonds8

About 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene

1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene (PubChem CID 174781659) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene
PubChem CID174781659
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene
SMILESCCCC(CC)(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-9-14(5-2,6-3)21-13-8-7-11(15(17)18)10-12(13)16(19)20/h7-8,10H,4-6,9H2,1-3H3
InChIKeyUCTWZMZQFGHUOP-UHFFFAOYSA-N
XLogP4.24
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(2,4-dinitrophenyl) pentanoate
CID 71404931
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene?
The IUPAC name of 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene (CID 174781659) is 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene?
The canonical SMILES for 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene is CCCC(CC)(CC)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene?
The InChIKey is UCTWZMZQFGHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-9-14(5-2,6-3)21-13-8-7-11(15(17)18)10-12(13)16(19)20/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene?
1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene has a molecular weight of 296.32 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene is sourced from PubChem (CID 174781659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).