N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine

C21H12Cl2N2O2 — CID 46502593

IUPACN-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine
SMILESO=[N+]([O-])c1cc(Cl)c(/N=C/c2ccc(C#Cc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O2/c22-19-12-18(25(26)27)13-20(23)21(19)24-14-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H/b24-14+
InChIKeyJCDXGXAKQAYOHK-ZVHZXABRSA-N
MW395.25 g/mol
LogP6.05
Rot. Bonds3

About N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine

N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine (PubChem CID 46502593) has the molecular formula C21H12Cl2N2O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine
PubChem CID46502593
Molecular FormulaC21H12Cl2N2O2
Molecular Weight395.25 g/mol
Exact Mass394.03
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine
SMILESO=[N+]([O-])c1cc(Cl)c(/N=C/c2ccc(C#Cc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O2/c22-19-12-18(25(26)27)13-20(23)21(19)24-14-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H/b24-14+
InChIKeyJCDXGXAKQAYOHK-ZVHZXABRSA-N
XLogP6.05
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)methanimine
CID 690794
1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512
4-[(4-nitrophenyl)methylideneamino]-N-phenylaniline
CID 787997
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene
CID 79406085
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine (CID 46502593) is N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine is O=[N+]([O-])c1cc(Cl)c(/N=C/c2ccc(C#Cc3ccccc3)cc2)c(Cl)c1.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine?
The InChIKey is JCDXGXAKQAYOHK-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2/c22-19-12-18(25(26)27)13-20(23)21(19)24-14-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H/b24-14+.
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine?
N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine has a molecular weight of 395.25 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-1-[4-(2-phenylethynyl)phenyl]methanimine is sourced from PubChem (CID 46502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).