2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile

C29H39N3O2 — CID 67930433

IUPAC2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
SMILESCCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(C#N)c2)cc1
InChIInChI=1S/C29H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31-28-19-16-25(17-20-28)14-15-26-18-21-29(32(33)34)27(23-26)24-30/h14-21,23,31H,2-13,22H2,1H3
InChIKeyGXYUQAAGHXPGGW-UHFFFAOYSA-N
MW461.65 g/mol
LogP8.75
Rot. Bonds17

About 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile

2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile (PubChem CID 67930433) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
PubChem CID67930433
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
SMILESCCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(C#N)c2)cc1
InChIInChI=1S/C29H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31-28-19-16-25(17-20-28)14-15-26-18-21-29(32(33)34)27(23-26)24-30/h14-21,23,31H,2-13,22H2,1H3
InChIKeyGXYUQAAGHXPGGW-UHFFFAOYSA-N
XLogP8.75
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930547
N-[4-[(E)-2-(3-cyano-4-nitrophenyl)ethenyl]phenyl]acetamide
CID 67930388
5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
CID 67930637
3-methyl-4-nitro-N-octylaniline
CID 55191806
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
3-chloro-N-hexyl-4-nitroaniline
CID 80505222

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile (CID 67930433) is 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile is CCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(C#N)c2)cc1.
What is the InChIKey of 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile?
The InChIKey is GXYUQAAGHXPGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31-28-19-16-25(17-20-28)14-15-26-18-21-29(32(33)34)27(23-26)24-30/h14-21,23,31H,2-13,22H2,1H3.
What are the key properties of 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile?
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile has a molecular weight of 461.65 g/mol, XLogP of 8.75, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 67930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).