2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene

C30H19N5O6 — CID 89270912

IUPAC2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
SMILESC#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2ONOc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(C#C)c2)c1
InChIInChI=1S/C30H19N5O6/c1-3-21-7-5-9-25(15-21)31-19-23-17-27(34(36)37)11-13-29(23)40-33-41-30-14-12-28(35(38)39)18-24(30)20-32-26-10-6-8-22(4-2)16-26/h1-2,5-20,33H/b31-19+,32-20+
InChIKeyTXHQDMQQIGNDGG-GKTLAHRSSA-N
MW545.51 g/mol
LogP5.84
Rot. Bonds10

About 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene

2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene (PubChem CID 89270912) has the molecular formula C30H19N5O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene.

Molecular Properties

Compound Name2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
PubChem CID89270912
Molecular FormulaC30H19N5O6
Molecular Weight545.51 g/mol
Exact Mass545.13
IUPAC Name2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
SMILESC#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2ONOc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(C#C)c2)c1
InChIInChI=1S/C30H19N5O6/c1-3-21-7-5-9-25(15-21)31-19-23-17-27(34(36)37)11-13-29(23)40-33-41-30-14-12-28(35(38)39)18-24(30)20-32-26-10-6-8-22(4-2)16-26/h1-2,5-20,33H/b31-19+,32-20+
InChIKeyTXHQDMQQIGNDGG-GKTLAHRSSA-N
XLogP5.84
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
CID 142621598
2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
CID 6933705
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
CID 142621639
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
CID 21178302
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene?
The IUPAC name of 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene (CID 89270912) is 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene.
What is the SMILES notation for 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene?
The canonical SMILES for 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene is C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2ONOc2ccc([N+](=O)[O-])cc2/C=N/c2cccc(C#C)c2)c1.
What is the InChIKey of 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene?
The InChIKey is TXHQDMQQIGNDGG-GKTLAHRSSA-N. The full InChI is InChI=1S/C30H19N5O6/c1-3-21-7-5-9-25(15-21)31-19-23-17-27(34(36)37)11-13-29(23)40-33-41-30-14-12-28(35(38)39)18-24(30)20-32-26-10-6-8-22(4-2)16-26/h1-2,5-20,33H/b31-19+,32-20+.
What are the key properties of 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene?
2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene has a molecular weight of 545.51 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene is sourced from PubChem (CID 89270912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).