(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol

C16H15N3O7 — CID 135619541

IUPAC(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C16H15N3O7/c20-9-14(16(22)10-1-3-12(4-2-10)18(23)24)17-8-11-7-13(19(25)26)5-6-15(11)21/h1-8,14,16,20-22H,9H2/b17-8+/t14-,16-/m0/s1
InChIKeyJRIWDBPNCCULFC-PMTMLVDSSA-N
MW361.31 g/mol
LogP1.72
Rot. Bonds7

About (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol

(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 135619541) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID135619541
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C16H15N3O7/c20-9-14(16(22)10-1-3-12(4-2-10)18(23)24)17-8-11-7-13(19(25)26)5-6-15(11)21/h1-8,14,16,20-22H,9H2/b17-8+/t14-,16-/m0/s1
InChIKeyJRIWDBPNCCULFC-PMTMLVDSSA-N
XLogP1.72
TPSA159.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(1R,2R)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 136742508
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 135619541) is (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is JRIWDBPNCCULFC-PMTMLVDSSA-N. The full InChI is InChI=1S/C16H15N3O7/c20-9-14(16(22)10-1-3-12(4-2-10)18(23)24)17-8-11-7-13(19(25)26)5-6-15(11)21/h1-8,14,16,20-22H,9H2/b17-8+/t14-,16-/m0/s1.
What are the key properties of (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
(1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 361.31 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 135619541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).