N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate

C20H20BF4N3O3 — CID 10455730

IUPACN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H20N3O3.BF4/c1-21(2)17-9-4-15(5-10-17)6-11-19-14-20(26-22(19)3)16-7-12-18(13-8-16)23(24)25;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1
InChIKeyQDRSPRBWZVNXNH-UHFFFAOYSA-N
MW437.20 g/mol
LogP5.22
Rot. Bonds5

About N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate

N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate (PubChem CID 10455730) has the molecular formula C20H20BF4N3O3 and a molecular weight of 437.20 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
PubChem CID10455730
Molecular FormulaC20H20BF4N3O3
Molecular Weight437.20 g/mol
Exact Mass437.15
IUPAC NameN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H20N3O3.BF4/c1-21(2)17-9-4-15(5-10-17)6-11-19-14-20(26-22(19)3)16-7-12-18(13-8-16)23(24)25;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1
InChIKeyQDRSPRBWZVNXNH-UHFFFAOYSA-N
XLogP5.22
TPSA63.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.20
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
CID 10455731
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10251734
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
CID 10430587
2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 73074873
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
4-[(E)-2-(9,9-dimethyl-7-nitrofluoren-2-yl)ethenyl]-N,N-dimethylaniline
CID 46918435
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate (CID 10455730) is N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate is CN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1.F[B-](F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate?
The InChIKey is QDRSPRBWZVNXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O3.BF4/c1-21(2)17-9-4-15(5-10-17)6-11-19-14-20(26-22(19)3)16-7-12-18(13-8-16)23(24)25;2-1(3,4)5/h4-14H,1-3H3;/q+1;-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate?
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate has a molecular weight of 437.20 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate is sourced from PubChem (CID 10455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).