1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene

C14H12N2O5 — CID 66222024

IUPAC1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
SMILESCc1ccc(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-10-2-6-13(7-3-10)21-9-11-4-5-12(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3
InChIKeyWYLAYTDHIAJHDV-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.39
Rot. Bonds5

About 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene

1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene (PubChem CID 66222024) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
PubChem CID66222024
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
SMILESCc1ccc(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-10-2-6-13(7-3-10)21-9-11-4-5-12(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3
InChIKeyWYLAYTDHIAJHDV-UHFFFAOYSA-N
XLogP3.39
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.39
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-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
1-[2-[(4-methylphenoxy)methyl]-4-nitrophenyl]-4-methylsulfonylpiperazine
CID 59549070
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
2-chloro-1-[(3-fluoro-4-nitrophenoxy)methyl]-4-methylbenzene
CID 106870898

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene (CID 66222024) is 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene is Cc1ccc(OCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene?
The InChIKey is WYLAYTDHIAJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-10-2-6-13(7-3-10)21-9-11-4-5-12(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene?
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene has a molecular weight of 288.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene is sourced from PubChem (CID 66222024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).