(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine

C16H22N2 — CID 137209332

IUPAC(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine
SMILESC=C(/C=C\C)/C(C)=C1\C=CN\C1=N/C=C(\C)CC
InChIInChI=1S/C16H22N2/c1-6-8-13(4)14(5)15-9-10-17-16(15)18-11-12(3)7-2/h6,8-11H,4,7H2,1-3,5H3,(H,17,18)/b8-6-,12-11+,15-14+
InChIKeyBWYPPXZYAQVPQB-INQXWHJASA-N
MW242.37 g/mol
LogP4.26
Rot. Bonds4

About (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine

(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine (PubChem CID 137209332) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine.

Molecular Properties

Compound Name(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine
PubChem CID137209332
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine
SMILESC=C(/C=C\C)/C(C)=C1\C=CN\C1=N/C=C(\C)CC
InChIInChI=1S/C16H22N2/c1-6-8-13(4)14(5)15-9-10-17-16(15)18-11-12(3)7-2/h6,8-11H,4,7H2,1-3,5H3,(H,17,18)/b8-6-,12-11+,15-14+
InChIKeyBWYPPXZYAQVPQB-INQXWHJASA-N
XLogP4.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine?
The IUPAC name of (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine (CID 137209332) is (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine.
What is the SMILES notation for (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine?
The canonical SMILES for (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine is C=C(/C=C\C)/C(C)=C1\C=CN\C1=N/C=C(\C)CC.
What is the InChIKey of (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine?
The InChIKey is BWYPPXZYAQVPQB-INQXWHJASA-N. The full InChI is InChI=1S/C16H22N2/c1-6-8-13(4)14(5)15-9-10-17-16(15)18-11-12(3)7-2/h6,8-11H,4,7H2,1-3,5H3,(H,17,18)/b8-6-,12-11+,15-14+.
What are the key properties of (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine?
(3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine has a molecular weight of 242.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(E)-2-methylbut-1-enyl]-3-[(Z)-3-methylidenehex-4-en-2-ylidene]-1H-pyrrol-2-imine is sourced from PubChem (CID 137209332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).