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

C11H10N2O5 — CID 91282415

IUPACmethyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C11H10N2O5/c1-17-11(14)10-6-9(12-18-10)7-3-2-4-8(5-7)13(15)16/h2-6,10,12H,1H3
InChIKeyLNXNIJWRIUYCSX-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.01
Rot. Bonds3

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

methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 91282415) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID91282415
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C11H10N2O5/c1-17-11(14)10-6-9(12-18-10)7-3-2-4-8(5-7)13(15)16/h2-6,10,12H,1H3
InChIKeyLNXNIJWRIUYCSX-UHFFFAOYSA-N
XLogP1.01
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
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

[(E)-3-(3-nitrophenyl)prop-2-enyl] acetate
CID 14143435
ethyl (E)-4-(3-nitrophenyl)-2-oxobut-3-enoate
CID 13554854
ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate
CID 23000969
((Z)-2-Nitro-3-(3-nitrophenyl)prop-2-enyl) acetate
CID 6443323
Methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
CID 170501294
Methyl 4-(3-fluoro-5-nitrophenyl)but-3-enoate
CID 170501296
Methyl 4-(4-fluoro-3-nitrophenyl)but-3-enoate
CID 170501303
Methyl 4-(2-fluoro-3-nitrophenyl)but-3-enoate
CID 170501305
Methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate
CID 170501482
Ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
CID 170796545
Ethyl 4-(3-fluoro-5-nitrophenyl)but-3-enoate
CID 170796547
Ethyl 4-(4-fluoro-3-nitrophenyl)but-3-enoate
CID 170796553

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 91282415) is methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1.
What is the InChIKey of methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is LNXNIJWRIUYCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-17-11(14)10-6-9(12-18-10)7-3-2-4-8(5-7)13(15)16/h2-6,10,12H,1H3.
What are the key properties of methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91282415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).