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

C11H7BrN2O5 — CID 16735808

IUPACmethyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-3-2-4-7(5-6)14(16)17/h2-5H,1H3
InChIKeyBSRUHZIYPGGHAX-UHFFFAOYSA-N
MW327.09 g/mol
LogP2.80
Rot. Bonds3

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

methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 16735808) has the molecular formula C11H7BrN2O5 and a molecular weight of 327.09 g/mol. Its IUPAC name is methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
PubChem CID16735808
Molecular FormulaC11H7BrN2O5
Molecular Weight327.09 g/mol
Exact Mass325.95
IUPAC Namemethyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-3-2-4-7(5-6)14(16)17/h2-5H,1H3
InChIKeyBSRUHZIYPGGHAX-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-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 18323149
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate (CID 16735808) is methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate is COC(=O)c1noc(-c2cccc([N+](=O)[O-])c2)c1Br.
What is the InChIKey of methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is BSRUHZIYPGGHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O5/c1-18-11(15)9-8(12)10(19-13-9)6-3-2-4-7(5-6)14(16)17/h2-5H,1H3.
What are the key properties of methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate?
methyl 4-bromo-5-(3-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-(3-nitrophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16735808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).