N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline

C22H16N2O2 — CID 102104003

IUPACN,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#CC2=CC(C#Cc3ccc([N+](=O)[O-])cc3)=C2)cc1
InChIInChI=1S/C22H16N2O2/c1-23(2)21-11-7-17(8-12-21)3-5-19-15-20(16-19)6-4-18-9-13-22(14-10-18)24(25)26/h7-16H,1-2H3
InChIKeyYDWSAZIPWMGLAB-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.93
Rot. Bonds2

About N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline

N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline (PubChem CID 102104003) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
PubChem CID102104003
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC NameN,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#CC2=CC(C#Cc3ccc([N+](=O)[O-])cc3)=C2)cc1
InChIInChI=1S/C22H16N2O2/c1-23(2)21-11-7-17(8-12-21)3-5-19-15-20(16-19)6-4-18-9-13-22(14-10-18)24(25)26/h7-16H,1-2H3
InChIKeyYDWSAZIPWMGLAB-UHFFFAOYSA-N
XLogP3.93
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
CID 11017140
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
CID 10622326
CID 10622326
[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate
CID 134935485
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122390557
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline (CID 102104003) is N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline is CN(C)c1ccc(C#CC2=CC(C#Cc3ccc([N+](=O)[O-])cc3)=C2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline?
The InChIKey is YDWSAZIPWMGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-23(2)21-11-7-17(8-12-21)3-5-19-15-20(16-19)6-4-18-9-13-22(14-10-18)24(25)26/h7-16H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline?
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline has a molecular weight of 340.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline is sourced from PubChem (CID 102104003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).