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

C18H15N3O5 — CID 134954109

IUPACmethyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(NCc2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-25-18(22)15-16(13-7-9-14(10-8-13)21(23)24)26-20-17(15)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXCZXFFARJYMUBB-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.65
Rot. Bonds6

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

methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 134954109) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
PubChem CID134954109
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Namemethyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(NCc2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-25-18(22)15-16(13-7-9-14(10-8-13)21(23)24)26-20-17(15)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXCZXFFARJYMUBB-UHFFFAOYSA-N
XLogP3.65
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 135564058
methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 122207400
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 162657262
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
CID 172560950
methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate (CID 134954109) is methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(NCc2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is XCZXFFARJYMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-25-18(22)15-16(13-7-9-14(10-8-13)21(23)24)26-20-17(15)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate?
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134954109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).