1,3-dinitro-5-(2-phenylethynyl)benzene

C14H8N2O4 — CID 126627911

IUPAC1,3-dinitro-5-(2-phenylethynyl)benzene
SMILESO=[N+]([O-])c1cc(C#Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O4/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyMINBZOVFAHIAAE-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.90
Rot. Bonds2

About 1,3-dinitro-5-(2-phenylethynyl)benzene

1,3-dinitro-5-(2-phenylethynyl)benzene (PubChem CID 126627911) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1,3-dinitro-5-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,3-dinitro-5-(2-phenylethynyl)benzene
PubChem CID126627911
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name1,3-dinitro-5-(2-phenylethynyl)benzene
SMILESO=[N+]([O-])c1cc(C#Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O4/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKeyMINBZOVFAHIAAE-UHFFFAOYSA-N
XLogP2.90
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
2-(2-phenylethynyl)azulene
CID 139039957
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine
CID 46502593
3,5-dinitrobenzonitrile
CID 20062
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
carbon dioxide;nitrobenzene
CID 163592574
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-(2-phenylethynyl)benzene?
The IUPAC name of 1,3-dinitro-5-(2-phenylethynyl)benzene (CID 126627911) is 1,3-dinitro-5-(2-phenylethynyl)benzene.
What is the SMILES notation for 1,3-dinitro-5-(2-phenylethynyl)benzene?
The canonical SMILES for 1,3-dinitro-5-(2-phenylethynyl)benzene is O=[N+]([O-])c1cc(C#Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-(2-phenylethynyl)benzene?
The InChIKey is MINBZOVFAHIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H.
What are the key properties of 1,3-dinitro-5-(2-phenylethynyl)benzene?
1,3-dinitro-5-(2-phenylethynyl)benzene has a molecular weight of 268.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-(2-phenylethynyl)benzene is sourced from PubChem (CID 126627911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).