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

C13H12N2O5 — CID 3524806

IUPAC(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5/c1-8-12(9(2)20-14-8)13(16)19-7-10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3
InChIKeyRKUYOTZSYUNKNT-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.56
Rot. Bonds4

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

(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3524806) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3524806
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5/c1-8-12(9(2)20-14-8)13(16)19-7-10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3
InChIKeyRKUYOTZSYUNKNT-UHFFFAOYSA-N
XLogP2.56
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.56
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

(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
CID 134095645
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3524806) is (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is RKUYOTZSYUNKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8-12(9(2)20-14-8)13(16)19-7-10-3-5-11(6-4-10)15(17)18/h3-6H,7H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3524806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).