N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline

C20H18N4O5 — CID 98152730

IUPACN-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline
SMILESO=[N+]([O-])c1ccc([C@@H]2C3=C(CCC/C3=N/Nc3ccccc3)O[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O5/c25-23(26)15-11-9-13(10-12-15)18-19-16(22-21-14-5-2-1-3-6-14)7-4-8-17(19)29-20(18)24(27)28/h1-3,5-6,9-12,18,20-21H,4,7-8H2/b22-16-/t18-,20-/m1/s1
InChIKeyPCCWWUSSXJZSRG-ZPVMMASFSA-N
MW394.39 g/mol
LogP4.22
Rot. Bonds5

About N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline

N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline (PubChem CID 98152730) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline
PubChem CID98152730
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline
SMILESO=[N+]([O-])c1ccc([C@@H]2C3=C(CCC/C3=N/Nc3ccccc3)O[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O5/c25-23(26)15-11-9-13(10-12-15)18-19-16(22-21-14-5-2-1-3-6-14)7-4-8-17(19)29-20(18)24(27)28/h1-3,5-6,9-12,18,20-21H,4,7-8H2/b22-16-/t18-,20-/m1/s1
InChIKeyPCCWWUSSXJZSRG-ZPVMMASFSA-N
XLogP4.22
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
CID 98152726
3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 3369894
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
(4E)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
N-[(8E)-8-[(4-nitrophenyl)hydrazinylidene]-2-oxo-6,7-dihydro-5H-chromen-3-yl]benzamide
CID 135457881
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-4-nitroaniline
CID 101015123
(3Z)-3-[(4-nitrophenyl)hydrazinylidene]inden-1-one
CID 6251364
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4861025

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline?
The IUPAC name of N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline (CID 98152730) is N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline.
What is the SMILES notation for N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline?
The canonical SMILES for N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline is O=[N+]([O-])c1ccc([C@@H]2C3=C(CCC/C3=N/Nc3ccccc3)O[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline?
The InChIKey is PCCWWUSSXJZSRG-ZPVMMASFSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-23(26)15-11-9-13(10-12-15)18-19-16(22-21-14-5-2-1-3-6-14)7-4-8-17(19)29-20(18)24(27)28/h1-3,5-6,9-12,18,20-21H,4,7-8H2/b22-16-/t18-,20-/m1/s1.
What are the key properties of N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline?
N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline has a molecular weight of 394.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline is sourced from PubChem (CID 98152730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).