methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate

C12H10N2O6 — CID 125386866

IUPACmethyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1conc1[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O6/c1-19-12(16)9-6-20-13-10(9)11(15)7-2-4-8(5-3-7)14(17)18/h2-6,11,15H,1H3/t11-/m0/s1
InChIKeyLHIIEOGWOZGKCR-NSHDSACASA-N
MW278.22 g/mol
LogP1.45
Rot. Bonds4

About methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate

methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate (PubChem CID 125386866) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate
PubChem CID125386866
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Namemethyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1conc1[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O6/c1-19-12(16)9-6-20-13-10(9)11(15)7-2-4-8(5-3-7)14(17)18/h2-6,11,15H,1H3/t11-/m0/s1
InChIKeyLHIIEOGWOZGKCR-NSHDSACASA-N
XLogP1.45
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

bis(4-nitrophenyl)methanol
CID 12768612
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate (CID 125386866) is methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate is COC(=O)c1conc1[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate?
The InChIKey is LHIIEOGWOZGKCR-NSHDSACASA-N. The full InChI is InChI=1S/C12H10N2O6/c1-19-12(16)9-6-20-13-10(9)11(15)7-2-4-8(5-3-7)14(17)18/h2-6,11,15H,1H3/t11-/m0/s1.
What are the key properties of methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate?
methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate has a molecular weight of 278.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 125386866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).