2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene

C16H16N2O5 — CID 3091017

IUPAC2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5/c1-10(2)13-6-4-11(3)8-16(13)23-15-7-5-12(17(19)20)9-14(15)18(21)22/h4-10H,1-3H3
InChIKeyAHEHCTQHEGWTRN-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.73
Rot. Bonds5

About 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene

2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene (PubChem CID 3091017) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
PubChem CID3091017
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5/c1-10(2)13-6-4-11(3)8-16(13)23-15-7-5-12(17(19)20)9-14(15)18(21)22/h4-10H,1-3H3
InChIKeyAHEHCTQHEGWTRN-UHFFFAOYSA-N
XLogP4.73
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.73
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

4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene
CID 766292
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene?
The IUPAC name of 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene (CID 3091017) is 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene?
The InChIKey is AHEHCTQHEGWTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(2)13-6-4-11(3)8-16(13)23-15-7-5-12(17(19)20)9-14(15)18(21)22/h4-10H,1-3H3.
What are the key properties of 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene?
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene has a molecular weight of 316.31 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene is sourced from PubChem (CID 3091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).