N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline

C15H19N3O4 — CID 71979897

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)13-8-17-14(22-13)9-16-11-7-10(18(19)20)5-6-12(11)21-4/h5-8,16H,9H2,1-4H3
InChIKeyAGCFDYJLHYOIIF-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.50
Rot. Bonds5

About N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 71979897) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
PubChem CID71979897
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)13-8-17-14(22-13)9-16-11-7-10(18(19)20)5-6-12(11)21-4/h5-8,16H,9H2,1-4H3
InChIKeyAGCFDYJLHYOIIF-UHFFFAOYSA-N
XLogP3.50
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.50
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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline (CID 71979897) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is AGCFDYJLHYOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)13-8-17-14(22-13)9-16-11-7-10(18(19)20)5-6-12(11)21-4/h5-8,16H,9H2,1-4H3.
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 305.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 71979897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).