methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate

C11H7BrN2O5 — CID 177437866

IUPACmethyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-2-4-7(5-3-6)14(16)17/h2-5H,1H3
InChIKeyJXENLTZBJZOPTE-UHFFFAOYSA-N
MW327.09 g/mol
LogP2.80
Rot. Bonds3

About methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate

methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 177437866) has the molecular formula C11H7BrN2O5 and a molecular weight of 327.09 g/mol. Its IUPAC name is methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
PubChem CID177437866
Molecular FormulaC11H7BrN2O5
Molecular Weight327.09 g/mol
Exact Mass325.95
IUPAC Namemethyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-2-4-7(5-3-6)14(16)17/h2-5H,1H3
InChIKeyJXENLTZBJZOPTE-UHFFFAOYSA-N
XLogP2.80
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
CID 79555607
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 134954109
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate (CID 177437866) is methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate is COC(=O)c1noc(-c2ccc([N+](=O)[O-])cc2)c1Br.
What is the InChIKey of methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is JXENLTZBJZOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-2-4-7(5-3-6)14(16)17/h2-5H,1H3.
What are the key properties of methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate?
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 327.09 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 177437866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).