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

C12H9F2N3O3 — CID 2764624

IUPAC2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
SMILESCc1noc(C=CNc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O3/c1-7-12(17(18)19)11(20-16-7)4-5-15-10-3-2-8(13)6-9(10)14/h2-6,15H,1H3
InChIKeyWVZZHZDFKZVJES-UHFFFAOYSA-N
MW281.22 g/mol
LogP3.25
Rot. Bonds4

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

2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline (PubChem CID 2764624) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
PubChem CID2764624
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
SMILESCc1noc(C=CNc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O3/c1-7-12(17(18)19)11(20-16-7)4-5-15-10-3-2-8(13)6-9(10)14/h2-6,15H,1H3
InChIKeyWVZZHZDFKZVJES-UHFFFAOYSA-N
XLogP3.25
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-methyl-4-nitro-5-isoxazolyl)vinyl]-N-(3-methylphenyl)amine
CID 5706876
3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
CID 5706877
2,4-difluoro-N-[2-(3-methyl-4-nitro-5-isoxazolyl)vinyl]aniline
CID 5706880
2,6-dimethyl-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
CID 5706888
4-methyl-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
CID 5706891
2-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
CID 5706892
N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline
CID 5523722
N-(2,4-difluorophenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864732
1-(4-Fluorophenyl)-3-(2-(3-methylisoxazol-5-yl)ethyl)urea
CID 71789744
3-methoxy-N-[2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]aniline
CID 2764620
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoroanilino)-1H-pyridin-2-one
CID 121379023
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoroanilino)-1H-pyridin-2-one
CID 121379026

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The IUPAC name of 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline (CID 2764624) is 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The canonical SMILES for 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline is Cc1noc(C=CNc2ccc(F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
The InChIKey is WVZZHZDFKZVJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c1-7-12(17(18)19)11(20-16-7)4-5-15-10-3-2-8(13)6-9(10)14/h2-6,15H,1H3.
What are the key properties of 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline?
2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline has a molecular weight of 281.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline is sourced from PubChem (CID 2764624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).