methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate

C11H8N2O5S — CID 106898494

IUPACmethyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2ncco2)c1
InChIInChI=1S/C11H8N2O5S/c1-17-10(14)7-2-3-8(13(15)16)9(6-7)19-11-12-4-5-18-11/h2-6H,1H3
InChIKeyCZSUIEZTLHVXAH-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate

methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate (PubChem CID 106898494) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
PubChem CID106898494
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Namemethyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2ncco2)c1
InChIInChI=1S/C11H8N2O5S/c1-17-10(14)7-2-3-8(13(15)16)9(6-7)19-11-12-4-5-18-11/h2-6H,1H3
InChIKeyCZSUIEZTLHVXAH-UHFFFAOYSA-N
XLogP2.52
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
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

methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
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5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
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methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
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methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
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CID 91878029

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate (CID 106898494) is methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate is COC(=O)c1ccc([N+](=O)[O-])c(Sc2ncco2)c1.
What is the InChIKey of methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate?
The InChIKey is CZSUIEZTLHVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c1-17-10(14)7-2-3-8(13(15)16)9(6-7)19-11-12-4-5-18-11/h2-6H,1H3.
What are the key properties of methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate?
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate has a molecular weight of 280.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 106898494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).