2-methylhex-1-en-5-yn-3-imine

C7H9N — CID 123264367

IUPAC2-methylhex-1-en-5-yn-3-imine
SMILES[H]/N=C(\CC#C)C(=C)C
InChIInChI=1S/C7H9N/c1-4-5-7(8)6(2)3/h1,8H,2,5H2,3H3/b8-7+
InChIKeyNTWZSCXQJLXFJI-BQYQJAHWSA-N
MW107.16 g/mol
LogP1.61
Rot. Bonds2

About 2-methylhex-1-en-5-yn-3-imine

2-methylhex-1-en-5-yn-3-imine (PubChem CID 123264367) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 2-methylhex-1-en-5-yn-3-imine.

Molecular Properties

Compound Name2-methylhex-1-en-5-yn-3-imine
PubChem CID123264367
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name2-methylhex-1-en-5-yn-3-imine
SMILES[H]/N=C(\CC#C)C(=C)C
InChIInChI=1S/C7H9N/c1-4-5-7(8)6(2)3/h1,8H,2,5H2,3H3/b8-7+
InChIKeyNTWZSCXQJLXFJI-BQYQJAHWSA-N
XLogP1.61
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methylpent-4-en-2-imine
CID 18713791
3-Methylidenepentan-2-imine
CID 91240774
(Z)-4-ethynylhex-4-en-3-imine
CID 123546260
2-Methylpent-1-en-3-imine
CID 123696380
3-Methylidenehexan-2-imine
CID 123747424
(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine
CID 123756279
(3-Imino-4-methylpent-4-en-2-ylidene)azanium
CID 142085215
4-Methylpent-4-ene-2,3-diimine
CID 142085216
2,4-Dimethylpenta-1,4-dien-3-imine
CID 142280306
4-Methylidenehept-1-yn-3-imine
CID 160390802
2-Methylhex-1-en-3-imine
CID 163762377
3-Methylidenepent-4-yn-2-imine
CID 173699530

Frequently Asked Questions

What is the IUPAC name of 2-methylhex-1-en-5-yn-3-imine?
The IUPAC name of 2-methylhex-1-en-5-yn-3-imine (CID 123264367) is 2-methylhex-1-en-5-yn-3-imine.
What is the SMILES notation for 2-methylhex-1-en-5-yn-3-imine?
The canonical SMILES for 2-methylhex-1-en-5-yn-3-imine is [H]/N=C(\CC#C)C(=C)C.
What is the InChIKey of 2-methylhex-1-en-5-yn-3-imine?
The InChIKey is NTWZSCXQJLXFJI-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H9N/c1-4-5-7(8)6(2)3/h1,8H,2,5H2,3H3/b8-7+.
What are the key properties of 2-methylhex-1-en-5-yn-3-imine?
2-methylhex-1-en-5-yn-3-imine has a molecular weight of 107.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-1-en-5-yn-3-imine is sourced from PubChem (CID 123264367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).