ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline

C16H19N3O2 — CID 144825259

IUPACethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
SMILESC=C(c1ccncc1)c1cc(C)c([N+](=O)[O-])cc1N.CC
InChIInChI=1S/C14H13N3O2.C2H6/c1-9-7-12(13(15)8-14(9)17(18)19)10(2)11-3-5-16-6-4-11;1-2/h3-8H,2,15H2,1H3;1-2H3
InChIKeyWESHEFQSMVRKSN-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.97
Rot. Bonds3

About ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline

ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline (PubChem CID 144825259) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline.

Molecular Properties

Compound Nameethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
PubChem CID144825259
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
SMILESC=C(c1ccncc1)c1cc(C)c([N+](=O)[O-])cc1N.CC
InChIInChI=1S/C14H13N3O2.C2H6/c1-9-7-12(13(15)8-14(9)17(18)19)10(2)11-3-5-16-6-4-11;1-2/h3-8H,2,15H2,1H3;1-2H3
InChIKeyWESHEFQSMVRKSN-UHFFFAOYSA-N
XLogP3.97
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(benzylamino)methyl]-5-nitro-2-(1-pyridin-4-ylethenyl)aniline
CID 144825261
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
3-amino-N-(3-methyl-4-pyridinyl)-4-nitrobenzamide
CID 63670887
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
5-methyl-2,4-dinitrobenzoate
CID 3671899
3-amino-4-nitrophenol;ethane
CID 142035460
3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
CID 170828655
ethane;4-methyl-3-nitrobenzamide
CID 143806264
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The IUPAC name of ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline (CID 144825259) is ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline.
What is the SMILES notation for ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The canonical SMILES for ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline is C=C(c1ccncc1)c1cc(C)c([N+](=O)[O-])cc1N.CC.
What is the InChIKey of ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
The InChIKey is WESHEFQSMVRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2.C2H6/c1-9-7-12(13(15)8-14(9)17(18)19)10(2)11-3-5-16-6-4-11;1-2/h3-8H,2,15H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline?
ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline has a molecular weight of 285.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-5-nitro-2-(1-pyridin-4-ylethenyl)aniline is sourced from PubChem (CID 144825259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).