(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine

C8H12N2 — CID 123302768

IUPAC(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine
SMILES[H]/N=C(C)/C=C(\CC=C)N=C
InChIInChI=1S/C8H12N2/c1-4-5-8(10-3)6-7(2)9/h4,6,9H,1,3,5H2,2H3/b8-6+,9-7+
InChIKeyNNZCZKROVHUTJJ-CDJQDVQCSA-N
MW136.20 g/mol
LogP2.19
Rot. Bonds4

About (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine

(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine (PubChem CID 123302768) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine.

Molecular Properties

Compound Name(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine
PubChem CID123302768
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine
SMILES[H]/N=C(C)/C=C(\CC=C)N=C
InChIInChI=1S/C8H12N2/c1-4-5-8(10-3)6-7(2)9/h4,6,9H,1,3,5H2,2H3/b8-6+,9-7+
InChIKeyNNZCZKROVHUTJJ-CDJQDVQCSA-N
XLogP2.19
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-iminopent-2-en-2-yl]oxidanium
CID 143658651
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CID 90453122
(Z)-4-N-ethylidenepent-3-ene-2,4-diimine
CID 154517180
(E)-4-imino-N,N-dimethylpent-2-en-2-amine
CID 123583193
4,6-dimethylocta-1,4,6-triene
CID 123877249
N-ethenyl-N-(2-morpholin-4-ylethyl)ethanimidamide
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(2Z,4E)-3,4-dimethylocta-2,4,7-trienimidamide
CID 163248548
(3Z,5Z)-4-methylhepta-3,5-dien-2-imine
CID 89477351
(E)-2-(trifluoromethyl)pent-2-ene-1,4-diimine
CID 165143463
(E)-3-(2-hydroxyethylamino)-N-methylidenebut-2-enimidamide
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(2Z)-2-ethylidenepent-4-en-1-imine
CID 171644246

Frequently Asked Questions

What is the IUPAC name of (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine?
The IUPAC name of (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine (CID 123302768) is (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine.
What is the SMILES notation for (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine?
The canonical SMILES for (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine is [H]/N=C(C)/C=C(\CC=C)N=C.
What is the InChIKey of (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine?
The InChIKey is NNZCZKROVHUTJJ-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-5-8(10-3)6-7(2)9/h4,6,9H,1,3,5H2,2H3/b8-6+,9-7+.
What are the key properties of (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine?
(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine has a molecular weight of 136.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine is sourced from PubChem (CID 123302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).