ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate

C18H13N3O7 — CID 131867680

IUPACethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])noc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O7/c1-2-27-18(22)15-16(11-7-3-5-9-13(11)20(23)24)19-28-17(15)12-8-4-6-10-14(12)21(25)26/h3-10H,2H2,1H3
InChIKeyWHCZXJXXLUCBQX-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.00
Rot. Bonds6

About ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate

ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 131867680) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
PubChem CID131867680
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Nameethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])noc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O7/c1-2-27-18(22)15-16(11-7-3-5-9-13(11)20(23)24)19-28-17(15)12-8-4-6-10-14(12)21(25)26/h3-10H,2H2,1H3
InChIKeyWHCZXJXXLUCBQX-UHFFFAOYSA-N
XLogP4.00
TPSA138.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 3-phenyl-5-(3-pyridin-2-yl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094775
4-bromo-3-(2-bromophenyl)-5-(2-nitrophenyl)-1,2-oxazole
CID 71729141
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627496

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate (CID 131867680) is ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])noc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is WHCZXJXXLUCBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7/c1-2-27-18(22)15-16(11-7-3-5-9-13(11)20(23)24)19-28-17(15)12-8-4-6-10-14(12)21(25)26/h3-10H,2H2,1H3.
What are the key properties of ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate?
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 383.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 131867680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).