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

C20H20N3O3+ — CID 10455731

IUPACN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1
InChIInChI=1S/C20H20N3O3/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/h4-14H,1-3H3/q+1
InChIKeyVKIVFAUSCSPSAP-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.92
Rot. Bonds5

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

N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline (PubChem CID 10455731) has the molecular formula C20H20N3O3+ and a molecular weight of 350.40 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.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
PubChem CID10455731
Molecular FormulaC20H20N3O3+
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC NameN,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1
InChIInChI=1S/C20H20N3O3/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/h4-14H,1-3H3/q+1
InChIKeyVKIVFAUSCSPSAP-UHFFFAOYSA-N
XLogP3.92
TPSA63.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.92
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': '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 tetrafluoroborate
CID 10455730
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
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 72530912
2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 73074873
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
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-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 25271394
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371

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?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline (CID 10455731) is N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline.
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?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2cc(-c3ccc([N+](=O)[O-])cc3)o[n+]2C)cc1.
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?
The InChIKey is VKIVFAUSCSPSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O3/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/h4-14H,1-3H3/q+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?
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline has a molecular weight of 350.40 g/mol, XLogP of 3.92, 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 is sourced from PubChem (CID 10455731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).