1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene

C19H13NO2 — CID 102382902

IUPAC1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(C#CC3=CC=CC3)cc2)cc1
InChIInChI=1S/C19H13NO2/c21-20(22)19-13-11-18(12-14-19)17-9-7-16(8-10-17)6-5-15-3-1-2-4-15/h1-3,7-14H,4H2
InChIKeyGVDPBYIWFPTXEO-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.50
Rot. Bonds2

About 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene

1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene (PubChem CID 102382902) has the molecular formula C19H13NO2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
PubChem CID102382902
Molecular FormulaC19H13NO2
Molecular Weight287.32 g/mol
Exact Mass287.09
IUPAC Name1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(C#CC3=CC=CC3)cc2)cc1
InChIInChI=1S/C19H13NO2/c21-20(22)19-13-11-18(12-14-19)17-9-7-16(8-10-17)6-5-15-3-1-2-4-15/h1-3,7-14H,4H2
InChIKeyGVDPBYIWFPTXEO-UHFFFAOYSA-N
XLogP4.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-phenylbenzene
CID 102382903
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 139242271
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl]-phenyldiazene
CID 139241625
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene?
The IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene (CID 102382902) is 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene.
What is the SMILES notation for 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene?
The canonical SMILES for 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene is O=[N+]([O-])c1ccc(-c2ccc(C#CC3=CC=CC3)cc2)cc1.
What is the InChIKey of 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene?
The InChIKey is GVDPBYIWFPTXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2/c21-20(22)19-13-11-18(12-14-19)17-9-7-16(8-10-17)6-5-15-3-1-2-4-15/h1-3,7-14H,4H2.
What are the key properties of 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene?
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene has a molecular weight of 287.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene is sourced from PubChem (CID 102382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).