2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt

C16H15NNaO5 — CID 70579319

IUPAC—
SMILESCOc1ccccc1OC(C(O)=C[N+](=O)[O-])c1ccccc1.[Na]
InChIInChI=1S/C16H15NO5.Na/c1-21-14-9-5-6-10-15(14)22-16(13(18)11-17(19)20)12-7-3-2-4-8-12;/h2-11,16,18H,1H3;
InChIKeyHDMIPLCIGYDLSY-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.11
Rot. Bonds6

About 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt

2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt (PubChem CID 70579319) has the molecular formula C16H15NNaO5 and a molecular weight of 324.29 g/mol.

Molecular Properties

Compound Name2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt
PubChem CID70579319
Molecular FormulaC16H15NNaO5
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Name—
SMILESCOc1ccccc1OC(C(O)=C[N+](=O)[O-])c1ccccc1.[Na]
InChIInChI=1S/C16H15NO5.Na/c1-21-14-9-5-6-10-15(14)22-16(13(18)11-17(19)20)12-7-3-2-4-8-12;/h2-11,16,18H,1H3;
InChIKeyHDMIPLCIGYDLSY-UHFFFAOYSA-N
XLogP3.11
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1-[(E)-1-chloro-2-nitroethenyl]-2-methoxybenzene
CID 154718283
(2S)-N-cyclopropyl-2-(2-methoxyphenoxy)-2-phenylacetamide
CID 9414957
(2R)-2-(2-methoxy-5-nitrophenoxy)-N,N-dimethyl-2-phenylacetamide
CID 8639611
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432
1-methoxy-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 12634354
2-(2-methoxyphenoxy)propanal
CID 123413169
[(Z)-1-methoxy-2-nitroethenyl]benzene
CID 134895060
methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
CID 139158753
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
methyl 2-(2-formylphenoxy)-2-phenylacetate
CID 87797080

Frequently Asked Questions

What is the IUPAC name of 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt?
The IUPAC name of 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt (CID 70579319) is not available.
What is the SMILES notation for 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt?
The canonical SMILES for 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt is COc1ccccc1OC(C(O)=C[N+](=O)[O-])c1ccccc1.[Na].
What is the InChIKey of 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt?
The InChIKey is HDMIPLCIGYDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5.Na/c1-21-14-9-5-6-10-15(14)22-16(13(18)11-17(19)20)12-7-3-2-4-8-12;/h2-11,16,18H,1H3;.
What are the key properties of 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt?
2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt has a molecular weight of 324.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt is sourced from PubChem (CID 70579319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).