2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene

C19H21NO2 — CID 135016876

IUPAC2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene
SMILESCCc1ccc(/C=C(\Cc2cc(C)ccc2C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO2/c1-4-16-7-9-17(10-8-16)12-19(20(21)22)13-18-11-14(2)5-6-15(18)3/h5-12H,4,13H2,1-3H3/b19-12+
InChIKeyYURWUMQELIEGSH-XDHOZWIPSA-N
MW295.38 g/mol
LogP4.73
Rot. Bonds5

About 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene

2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene (PubChem CID 135016876) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene
PubChem CID135016876
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene
SMILESCCc1ccc(/C=C(\Cc2cc(C)ccc2C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO2/c1-4-16-7-9-17(10-8-16)12-19(20(21)22)13-18-11-14(2)5-6-15(18)3/h5-12H,4,13H2,1-3H3/b19-12+
InChIKeyYURWUMQELIEGSH-XDHOZWIPSA-N
XLogP4.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
1-ethyl-3,5-dimethylbenzene;2-ethyl-1,4-dimethylbenzene
CID 160945990
N,N'-bis(2,4-dimethylphenyl)-2-[(4-ethylphenyl)methylidene]propanediamide
CID 7972356
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
1-fluoro-2-methyl-3-[(Z)-2-nitro-3-phenylprop-2-enyl]benzene
CID 67773637
1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
2,4-dimethyl-1-(4-methyl-2-nitropent-1-enyl)benzene
CID 76948829
4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
CID 21436577
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
6-[(2,5-dimethylphenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3323511
1-(2,2-dichloroethenyl)-4-ethylbenzene
CID 150384278

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene (CID 135016876) is 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene is CCc1ccc(/C=C(\Cc2cc(C)ccc2C)[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene?
The InChIKey is YURWUMQELIEGSH-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H21NO2/c1-4-16-7-9-17(10-8-16)12-19(20(21)22)13-18-11-14(2)5-6-15(18)3/h5-12H,4,13H2,1-3H3/b19-12+.
What are the key properties of 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene?
2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene has a molecular weight of 295.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene is sourced from PubChem (CID 135016876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).