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

C17H18N2O6 — CID 917243

IUPAC(1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCOc1cccc(/C=N/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H18N2O6/c1-25-15-4-2-3-12(17(15)22)9-18-14(10-20)16(21)11-5-7-13(8-6-11)19(23)24/h2-9,14,16,20-22H,10H2,1H3/b18-9+/t14-,16-/m0/s1
InChIKeyUWEOHGGBJUDEMP-WRGQDFSISA-N
MW346.34 g/mol
LogP1.82
Rot. Bonds7

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

(1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 917243) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID917243
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCOc1cccc(/C=N/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H18N2O6/c1-25-15-4-2-3-12(17(15)22)9-18-14(10-20)16(21)11-5-7-13(8-6-11)19(23)24/h2-9,14,16,20-22H,10H2,1H3/b18-9+/t14-,16-/m0/s1
InChIKeyUWEOHGGBJUDEMP-WRGQDFSISA-N
XLogP1.82
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.82
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 917243) is (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol is COc1cccc(/C=N/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is UWEOHGGBJUDEMP-WRGQDFSISA-N. The full InChI is InChI=1S/C17H18N2O6/c1-25-15-4-2-3-12(17(15)22)9-18-14(10-20)16(21)11-5-7-13(8-6-11)19(23)24/h2-9,14,16,20-22H,10H2,1H3/b18-9+/t14-,16-/m0/s1.
What are the key properties of (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol?
(1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 346.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 917243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).