3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

C13H13N3O4 — CID 2764620

IUPAC3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
SMILESCOc1cccc(NC=Cc2onc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3
InChIKeyPHDPDISOBZPHKI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.98
Rot. Bonds5

About 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline (PubChem CID 2764620) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
PubChem CID2764620
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
SMILESCOc1cccc(NC=Cc2onc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3
InChIKeyPHDPDISOBZPHKI-UHFFFAOYSA-N
XLogP2.98
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The IUPAC name of 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline (CID 2764620) is 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline.
What is the SMILES notation for 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The canonical SMILES for 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline is COc1cccc(NC=Cc2onc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The InChIKey is PHDPDISOBZPHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3.
What are the key properties of 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline has a molecular weight of 275.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline is sourced from PubChem (CID 2764620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).