(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane

C24H27N3O2 — CID 167465069

IUPAC(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane
SMILESC=CC1=C(C=C)N(CC)C(/C=C/C)=C/C1=C(/C#N)c1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C22H21N3O2.C2H6/c1-5-9-18-14-20(19(6-2)22(7-3)24(18)8-4)21(15-23)16-10-12-17(13-11-16)25(26)27;1-2/h5-7,9-14H,2-3,8H2,1,4H3;1-2H3/b9-5+,21-20+;
InChIKeyZMGXBIWKYXCIRI-WXDKLUSCSA-N
MW389.50 g/mol
LogP6.32
Rot. Bonds6

About (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane

(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane (PubChem CID 167465069) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane.

Molecular Properties

Compound Name(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane
PubChem CID167465069
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane
SMILESC=CC1=C(C=C)N(CC)C(/C=C/C)=C/C1=C(/C#N)c1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C22H21N3O2.C2H6/c1-5-9-18-14-20(19(6-2)22(7-3)24(18)8-4)21(15-23)16-10-12-17(13-11-16)25(26)27;1-2/h5-7,9-14H,2-3,8H2,1,4H3;1-2H3/b9-5+,21-20+;
InChIKeyZMGXBIWKYXCIRI-WXDKLUSCSA-N
XLogP6.32
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2Z)-2-(2-ethenylchromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 167465137
(2Z)-2-(2-ethenylselenochromen-4-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 167465098
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
but-2-ene;ethane;nitrobenzene;prop-1-ene
CID 159001783
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane?
The IUPAC name of (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane (CID 167465069) is (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane.
What is the SMILES notation for (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane?
The canonical SMILES for (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane is C=CC1=C(C=C)N(CC)C(/C=C/C)=C/C1=C(/C#N)c1ccc([N+](=O)[O-])cc1.CC.
What is the InChIKey of (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane?
The InChIKey is ZMGXBIWKYXCIRI-WXDKLUSCSA-N. The full InChI is InChI=1S/C22H21N3O2.C2H6/c1-5-9-18-14-20(19(6-2)22(7-3)24(18)8-4)21(15-23)16-10-12-17(13-11-16)25(26)27;1-2/h5-7,9-14H,2-3,8H2,1,4H3;1-2H3/b9-5+,21-20+;.
What are the key properties of (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane?
(2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane has a molecular weight of 389.50 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2,3-bis(ethenyl)-1-ethyl-6-[(E)-prop-1-enyl]-4-pyridinylidene]-2-(4-nitrophenyl)acetonitrile;ethane is sourced from PubChem (CID 167465069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).