3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol

C22H16N4O8 — CID 136619284

IUPAC3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
SMILESO=[N+]([O-])c1ccc(NN=C2c3ccc(O)cc3OCC2c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O8/c27-14-3-4-15-20(9-14)32-10-16(12-1-6-19-21(7-12)34-11-33-19)22(15)24-23-17-5-2-13(25(28)29)8-18(17)26(30)31/h1-9,16,23,27H,10-11H2
InChIKeyVGYGNQFGFJIGRA-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.93
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol

3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol (PubChem CID 136619284) has the molecular formula C22H16N4O8 and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
PubChem CID136619284
Molecular FormulaC22H16N4O8
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
SMILESO=[N+]([O-])c1ccc(NN=C2c3ccc(O)cc3OCC2c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O8/c27-14-3-4-15-20(9-14)32-10-16(12-1-6-19-21(7-12)34-11-33-19)22(15)24-23-17-5-2-13(25(28)29)8-18(17)26(30)31/h1-9,16,23,27H,10-11H2
InChIKeyVGYGNQFGFJIGRA-UHFFFAOYSA-N
XLogP3.93
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-7-methoxy-2,3-dihydrochromen-4-ylidene]amino]-2,4-dinitroaniline;N-[(7-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline;N-(7-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 158771373
N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 90994136
3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 590611
N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 98535362
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(3-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 6418398
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
CID 21203663
9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol (CID 136619284) is 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol is O=[N+]([O-])c1ccc(NN=C2c3ccc(O)cc3OCC2c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol?
The InChIKey is VGYGNQFGFJIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O8/c27-14-3-4-15-20(9-14)32-10-16(12-1-6-19-21(7-12)34-11-33-19)22(15)24-23-17-5-2-13(25(28)29)8-18(17)26(30)31/h1-9,16,23,27H,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol?
3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol has a molecular weight of 464.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol is sourced from PubChem (CID 136619284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).