methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate

C12H12N4O5 — CID 135058242

IUPACmethyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H12N4O5/c1-21-12(18)10-6-15(14-13-10)7-11(17)8-2-4-9(5-3-8)16(19)20/h2-6,11,17H,7H2,1H3/t11-/m0/s1
InChIKeyJCEXHECXGCCZLC-NSHDSACASA-N
MW292.25 g/mol
LogP0.71
Rot. Bonds5

About methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate

methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate (PubChem CID 135058242) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate
PubChem CID135058242
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Namemethyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H12N4O5/c1-21-12(18)10-6-15(14-13-10)7-11(17)8-2-4-9(5-3-8)16(19)20/h2-6,11,17H,7H2,1H3/t11-/m0/s1
InChIKeyJCEXHECXGCCZLC-NSHDSACASA-N
XLogP0.71
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate (CID 135058242) is methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate is COC(=O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate?
The InChIKey is JCEXHECXGCCZLC-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N4O5/c1-21-12(18)10-6-15(14-13-10)7-11(17)8-2-4-9(5-3-8)16(19)20/h2-6,11,17H,7H2,1H3/t11-/m0/s1.
What are the key properties of methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate?
methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate has a molecular weight of 292.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 135058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).