methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate

C16H19N3O5 — CID 75381288

IUPACmethyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)c2c(C)noc2C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-8-6-12(7-13(16(20)23-5)15(8)19(21)22)17-9(2)14-10(3)18-24-11(14)4/h6-7,9,17H,1-5H3
InChIKeyWWGGQAAUGOCVHP-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.47
Rot. Bonds5

About methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate

methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate (PubChem CID 75381288) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
PubChem CID75381288
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)c2c(C)noc2C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-8-6-12(7-13(16(20)23-5)15(8)19(21)22)17-9(2)14-10(3)18-24-11(14)4/h6-7,9,17H,1-5H3
InChIKeyWWGGQAAUGOCVHP-UHFFFAOYSA-N
XLogP3.47
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.47
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

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
methyl 5-amino-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzoate
CID 79231115
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
CID 106891621
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate
CID 133449304
methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate
CID 71917655
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
methyl (E)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]prop-2-enoate
CID 103255492

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate?
The IUPAC name of methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate (CID 75381288) is methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate is COC(=O)c1cc(NC(C)c2c(C)noc2C)cc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate?
The InChIKey is WWGGQAAUGOCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-8-6-12(7-13(16(20)23-5)15(8)19(21)22)17-9(2)14-10(3)18-24-11(14)4/h6-7,9,17H,1-5H3.
What are the key properties of methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate?
methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate is sourced from PubChem (CID 75381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).