N-(2-methylidenebut-3-enyl)methanimine

C6H9N — CID 22946738

IUPACN-(2-methylidenebut-3-enyl)methanimine
SMILESC=CC(=C)CN=C
InChIInChI=1S/C6H9N/c1-4-6(2)5-7-3/h4H,1-3,5H2
InChIKeyHSRATPZSIJRCPH-UHFFFAOYSA-N
MW95.15 g/mol
LogP1.43
Rot. Bonds3

About N-(2-methylidenebut-3-enyl)methanimine

N-(2-methylidenebut-3-enyl)methanimine (PubChem CID 22946738) has the molecular formula C6H9N and a molecular weight of 95.15 g/mol. Its IUPAC name is N-(2-methylidenebut-3-enyl)methanimine.

Molecular Properties

Compound NameN-(2-methylidenebut-3-enyl)methanimine
PubChem CID22946738
Molecular FormulaC6H9N
Molecular Weight95.15 g/mol
Exact Mass95.07
IUPAC NameN-(2-methylidenebut-3-enyl)methanimine
SMILESC=CC(=C)CN=C
InChIInChI=1S/C6H9N/c1-4-6(2)5-7-3/h4H,1-3,5H2
InChIKeyHSRATPZSIJRCPH-UHFFFAOYSA-N
XLogP1.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylidenebut-3-enyl)methanimine?
The IUPAC name of N-(2-methylidenebut-3-enyl)methanimine (CID 22946738) is N-(2-methylidenebut-3-enyl)methanimine.
What is the SMILES notation for N-(2-methylidenebut-3-enyl)methanimine?
The canonical SMILES for N-(2-methylidenebut-3-enyl)methanimine is C=CC(=C)CN=C.
What is the InChIKey of N-(2-methylidenebut-3-enyl)methanimine?
The InChIKey is HSRATPZSIJRCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-4-6(2)5-7-3/h4H,1-3,5H2.
What are the key properties of N-(2-methylidenebut-3-enyl)methanimine?
N-(2-methylidenebut-3-enyl)methanimine has a molecular weight of 95.15 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylidenebut-3-enyl)methanimine is sourced from PubChem (CID 22946738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).