methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate

C15H10N2O5 — CID 12000588

IUPACmethyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C15H10N2O5/c1-21-15(18)11-3-2-4-12-13(11)22-14(16-12)9-5-7-10(8-6-9)17(19)20/h2-8H,1H3
InChIKeyORVCITQYMSWYFG-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate

methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate (PubChem CID 12000588) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
PubChem CID12000588
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C15H10N2O5/c1-21-15(18)11-3-2-4-12-13(11)22-14(16-12)9-5-7-10(8-6-9)17(19)20/h2-8H,1H3
InChIKeyORVCITQYMSWYFG-UHFFFAOYSA-N
XLogP3.19
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.19
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 2-pyridin-3-yl-1,3-benzoxazole-7-carboxylate
CID 66621160
methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
CID 66621015
methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate
CID 66621354
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
CID 66621353
methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
CID 102242119
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
methyl 6,7-dimethoxy-2-(4-nitrophenyl)quinoline-3-carboxylate
CID 5329284
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
CID 95911714
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate (CID 12000588) is methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(-c3ccc([N+](=O)[O-])cc3)oc12.
What is the InChIKey of methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate?
The InChIKey is ORVCITQYMSWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-21-15(18)11-3-2-4-12-13(11)22-14(16-12)9-5-7-10(8-6-9)17(19)20/h2-8H,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate?
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate has a molecular weight of 298.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 12000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).