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

C13H15N3O4 — CID 103946648

IUPAC4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
SMILESCOc1ccc(NC(C)c2ncc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3
InChIKeyNWMROINYLJNHHP-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.07
Rot. Bonds5

About 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline

4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 103946648) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
PubChem CID103946648
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
SMILESCOc1ccc(NC(C)c2ncc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3
InChIKeyNWMROINYLJNHHP-UHFFFAOYSA-N
XLogP3.07
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388836
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitropyridin-3-amine
CID 103946656
5-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidin-2-amine
CID 106388852
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1-(2-nitrophenyl)ethanamine
CID 103912148
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline (CID 103946648) is 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline is COc1ccc(NC(C)c2ncc(C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is NWMROINYLJNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-7-14-13(20-8)9(2)15-11-5-4-10(19-3)6-12(11)16(17)18/h4-7,9,15H,1-3H3.
What are the key properties of 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline?
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 277.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 103946648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).