2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol

C20H22N4O8 — CID 135496238

IUPAC2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
SMILESCOC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H](COC)/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H22N4O8/c1-31-11-17(21-9-13-7-15(23(27)28)3-5-19(13)25)18(12-32-2)22-10-14-8-16(24(29)30)4-6-20(14)26/h3-10,17-18,25-26H,11-12H2,1-2H3/b21-9+,22-10+/t17-,18-/m1/s1
InChIKeyVNBYUKGREVRCDK-QCRKNGOHSA-N
MW446.42 g/mol
LogP2.48
Rot. Bonds11

About 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol

2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol (PubChem CID 135496238) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
PubChem CID135496238
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
SMILESCOC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H](COC)/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H22N4O8/c1-31-11-17(21-9-13-7-15(23(27)28)3-5-19(13)25)18(12-32-2)22-10-14-8-16(24(29)30)4-6-20(14)26/h3-10,17-18,25-26H,11-12H2,1-2H3/b21-9+,22-10+/t17-,18-/m1/s1
InChIKeyVNBYUKGREVRCDK-QCRKNGOHSA-N
XLogP2.48
TPSA169.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 135619541
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol (CID 135496238) is 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol is COC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H](COC)/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol?
The InChIKey is VNBYUKGREVRCDK-QCRKNGOHSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-31-11-17(21-9-13-7-15(23(27)28)3-5-19(13)25)18(12-32-2)22-10-14-8-16(24(29)30)4-6-20(14)26/h3-10,17-18,25-26H,11-12H2,1-2H3/b21-9+,22-10+/t17-,18-/m1/s1.
What are the key properties of 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol?
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol has a molecular weight of 446.42 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).