2-methylpenta-1,4-dien-3-imine

C6H9N — CID 91497636

IUPAC2-methylpenta-1,4-dien-3-imine
SMILES[H]/N=C(\C=C)C(=C)C
InChIInChI=1S/C6H9N/c1-4-6(7)5(2)3/h4,7H,1-2H2,3H3/b7-6+
InChIKeyOOESRSDBHZWNGV-VOTSOKGWSA-N
MW95.14 g/mol
LogP1.77
Rot. Bonds2

About 2-methylpenta-1,4-dien-3-imine

2-methylpenta-1,4-dien-3-imine (PubChem CID 91497636) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 2-methylpenta-1,4-dien-3-imine.

Molecular Properties

Compound Name2-methylpenta-1,4-dien-3-imine
PubChem CID91497636
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name2-methylpenta-1,4-dien-3-imine
SMILES[H]/N=C(\C=C)C(=C)C
InChIInChI=1S/C6H9N/c1-4-6(7)5(2)3/h4,7H,1-2H2,3H3/b7-6+
InChIKeyOOESRSDBHZWNGV-VOTSOKGWSA-N
XLogP1.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpenta-1,4-dien-3-imine?
The IUPAC name of 2-methylpenta-1,4-dien-3-imine (CID 91497636) is 2-methylpenta-1,4-dien-3-imine.
What is the SMILES notation for 2-methylpenta-1,4-dien-3-imine?
The canonical SMILES for 2-methylpenta-1,4-dien-3-imine is [H]/N=C(\C=C)C(=C)C.
What is the InChIKey of 2-methylpenta-1,4-dien-3-imine?
The InChIKey is OOESRSDBHZWNGV-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9N/c1-4-6(7)5(2)3/h4,7H,1-2H2,3H3/b7-6+.
What are the key properties of 2-methylpenta-1,4-dien-3-imine?
2-methylpenta-1,4-dien-3-imine has a molecular weight of 95.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpenta-1,4-dien-3-imine is sourced from PubChem (CID 91497636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).