2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile

C20H16N4O2 — CID 25271394

IUPAC2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
SMILESCN(C)c1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-23(2)18-10-6-16(7-11-18)20(17(13-21)14-22)12-5-15-3-8-19(9-4-15)24(25)26/h3-12H,1-2H3/b12-5+
InChIKeyAUGLIFXDUCQADU-LFYBBSHMSA-N
MW344.37 g/mol
LogP4.17
Rot. Bonds5

About 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile

2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 25271394) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
PubChem CID25271394
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
SMILESCN(C)c1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-23(2)18-10-6-16(7-11-18)20(17(13-21)14-22)12-5-15-3-8-19(9-4-15)24(25)26/h3-12H,1-2H3/b12-5+
InChIKeyAUGLIFXDUCQADU-LFYBBSHMSA-N
XLogP4.17
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

N,N-dimethyl-4-[3-[(4-nitrophenyl)hydrazinylidene]but-1-enyl]aniline
CID 3300042
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
CID 12014966
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile (CID 25271394) is 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile is CN(C)c1ccc(C(/C=C/c2ccc([N+](=O)[O-])cc2)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is AUGLIFXDUCQADU-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-23(2)18-10-6-16(7-11-18)20(17(13-21)14-22)12-5-15-3-8-19(9-4-15)24(25)26/h3-12H,1-2H3/b12-5+.
What are the key properties of 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 344.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 25271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).