2,4-dinitro-1-(4-propoxyphenoxy)benzene

C15H14N2O6 — CID 9111018

IUPAC2,4-dinitro-1-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6/c1-2-9-22-12-4-6-13(7-5-12)23-15-8-3-11(16(18)19)10-14(15)17(20)21/h3-8,10H,2,9H2,1H3
InChIKeyZQBVPVKVVACZQD-UHFFFAOYSA-N
MW318.29 g/mol
LogP4.08
Rot. Bonds7

About 2,4-dinitro-1-(4-propoxyphenoxy)benzene

2,4-dinitro-1-(4-propoxyphenoxy)benzene (PubChem CID 9111018) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2,4-dinitro-1-(4-propoxyphenoxy)benzene.

Molecular Properties

Compound Name2,4-dinitro-1-(4-propoxyphenoxy)benzene
PubChem CID9111018
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2,4-dinitro-1-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6/c1-2-9-22-12-4-6-13(7-5-12)23-15-8-3-11(16(18)19)10-14(15)17(20)21/h3-8,10H,2,9H2,1H3
InChIKeyZQBVPVKVVACZQD-UHFFFAOYSA-N
XLogP4.08
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
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

4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
CID 101039852
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(4-propoxyphenoxy)benzene?
The IUPAC name of 2,4-dinitro-1-(4-propoxyphenoxy)benzene (CID 9111018) is 2,4-dinitro-1-(4-propoxyphenoxy)benzene.
What is the SMILES notation for 2,4-dinitro-1-(4-propoxyphenoxy)benzene?
The canonical SMILES for 2,4-dinitro-1-(4-propoxyphenoxy)benzene is CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,4-dinitro-1-(4-propoxyphenoxy)benzene?
The InChIKey is ZQBVPVKVVACZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-2-9-22-12-4-6-13(7-5-12)23-15-8-3-11(16(18)19)10-14(15)17(20)21/h3-8,10H,2,9H2,1H3.
What are the key properties of 2,4-dinitro-1-(4-propoxyphenoxy)benzene?
2,4-dinitro-1-(4-propoxyphenoxy)benzene has a molecular weight of 318.29 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(4-propoxyphenoxy)benzene is sourced from PubChem (CID 9111018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).