4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile

C24H17N5O5 — CID 118275488

IUPAC4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C24H17N5O5/c1-14-8-18(16(3)12-25)9-15(2)24(14)34-23-10-20(21(28(30)31)11-22(23)29(32)33)27-19-6-4-17(13-26)5-7-19/h4-11,27H,3H2,1-2H3
InChIKeyUDZIVUKFBQPGKE-UHFFFAOYSA-N
MW455.43 g/mol
LogP6.06
Rot. Bonds7

About 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile

4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile (PubChem CID 118275488) has the molecular formula C24H17N5O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile
PubChem CID118275488
Molecular FormulaC24H17N5O5
Molecular Weight455.43 g/mol
Exact Mass455.12
IUPAC Name4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C24H17N5O5/c1-14-8-18(16(3)12-25)9-15(2)24(14)34-23-10-20(21(28(30)31)11-22(23)29(32)33)27-19-6-4-17(13-26)5-7-19/h4-11,27H,3H2,1-2H3
InChIKeyUDZIVUKFBQPGKE-UHFFFAOYSA-N
XLogP6.06
TPSA155.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
CID 118275516
5-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)-2,4-dinitroaniline
CID 46854243
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile?
The IUPAC name of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile (CID 118275488) is 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile.
What is the SMILES notation for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile?
The canonical SMILES for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile is C=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile?
The InChIKey is UDZIVUKFBQPGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O5/c1-14-8-18(16(3)12-25)9-15(2)24(14)34-23-10-20(21(28(30)31)11-22(23)29(32)33)27-19-6-4-17(13-26)5-7-19/h4-11,27H,3H2,1-2H3.
What are the key properties of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile?
4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile has a molecular weight of 455.43 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile is sourced from PubChem (CID 118275488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).