2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene

C15H14N2O5 — CID 9108889

IUPAC2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c1-10(2)11-4-3-5-13(8-11)22-15-7-6-12(16(18)19)9-14(15)17(20)21/h3-10H,1-2H3
InChIKeyOIAVDQXJLPZKTK-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.42
Rot. Bonds5

About 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene

2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene (PubChem CID 9108889) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
PubChem CID9108889
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c1-10(2)11-4-3-5-13(8-11)22-15-7-6-12(16(18)19)9-14(15)17(20)21/h3-10H,1-2H3
InChIKeyOIAVDQXJLPZKTK-UHFFFAOYSA-N
XLogP4.42
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.42
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

(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
CID 54555575
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine
CID 103010545

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene?
The IUPAC name of 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene (CID 9108889) is 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene?
The canonical SMILES for 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene is CC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene?
The InChIKey is OIAVDQXJLPZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-10(2)11-4-3-5-13(8-11)22-15-7-6-12(16(18)19)9-14(15)17(20)21/h3-10H,1-2H3.
What are the key properties of 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene?
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene has a molecular weight of 302.29 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 9108889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).