methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate

C18H15N3O5 — CID 135393790

IUPACmethyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O5/c1-25-17(22)15-4-2-3-5-16(15)20-18-19-11-14(26-18)10-12-6-8-13(9-7-12)21(23)24/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyGTIDBJKHEGKBJJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate

methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate (PubChem CID 135393790) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
PubChem CID135393790
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Namemethyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O5/c1-25-17(22)15-4-2-3-5-16(15)20-18-19-11-14(26-18)10-12-6-8-13(9-7-12)21(23)24/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyGTIDBJKHEGKBJJ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
CID 4229234
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate (CID 135393790) is methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate?
The InChIKey is GTIDBJKHEGKBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-25-17(22)15-4-2-3-5-16(15)20-18-19-11-14(26-18)10-12-6-8-13(9-7-12)21(23)24/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate?
methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate has a molecular weight of 353.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate is sourced from PubChem (CID 135393790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).