1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene

C14H8N2O4 — CID 622663

IUPAC1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H
InChIKeyFFPKJHSMYNNWJB-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.90
Rot. Bonds2

About 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene (PubChem CID 622663) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
PubChem CID622663
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H
InChIKeyFFPKJHSMYNNWJB-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-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
sodium;azane;4-nitrophenolate
CID 174872097
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene?
The IUPAC name of 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene (CID 622663) is 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene.
What is the SMILES notation for 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene?
The canonical SMILES for 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene is O=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene?
The InChIKey is FFPKJHSMYNNWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H.
What are the key properties of 1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene?
1-nitro-4-[2-(4-nitrophenyl)ethynyl]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-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene is sourced from PubChem (CID 622663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).