1,3-dinitrobenzene;2-phenylethylbenzene

C20H18N2O4 — CID 174564688

IUPAC1,3-dinitrobenzene;2-phenylethylbenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C6H4N2O4/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11-12H2;1-4H
InChIKeyIWTOYCRVKQMIRX-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.97
Rot. Bonds5

About 1,3-dinitrobenzene;2-phenylethylbenzene

1,3-dinitrobenzene;2-phenylethylbenzene (PubChem CID 174564688) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1,3-dinitrobenzene;2-phenylethylbenzene.

Molecular Properties

Compound Name1,3-dinitrobenzene;2-phenylethylbenzene
PubChem CID174564688
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1,3-dinitrobenzene;2-phenylethylbenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C6H4N2O4/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11-12H2;1-4H
InChIKeyIWTOYCRVKQMIRX-UHFFFAOYSA-N
XLogP4.97
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
CID 157363920
CID 157363920
1-nitro-3-(phenylselanylmethyl)benzene
CID 71443025
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-benzyl-3-nitro(11C)benzamide
CID 71606846
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
CID 126957532
nitrobenzene;phenylmethanol
CID 160558550

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;2-phenylethylbenzene?
The IUPAC name of 1,3-dinitrobenzene;2-phenylethylbenzene (CID 174564688) is 1,3-dinitrobenzene;2-phenylethylbenzene.
What is the SMILES notation for 1,3-dinitrobenzene;2-phenylethylbenzene?
The canonical SMILES for 1,3-dinitrobenzene;2-phenylethylbenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 1,3-dinitrobenzene;2-phenylethylbenzene?
The InChIKey is IWTOYCRVKQMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C6H4N2O4/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,11-12H2;1-4H.
What are the key properties of 1,3-dinitrobenzene;2-phenylethylbenzene?
1,3-dinitrobenzene;2-phenylethylbenzene has a molecular weight of 350.37 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;2-phenylethylbenzene is sourced from PubChem (CID 174564688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).