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

C6H9N — CID 163568983

IUPAC3-methylpenta-3,4-dien-1-imine
SMILES[H]/N=C/CC(C)=C=C
InChIInChI=1S/C6H9N/c1-3-6(2)4-5-7/h5,7H,1,4H2,2H3/b7-5+
InChIKeyFXPSBCFONYWBEU-FNORWQNLSA-N
MW95.14 g/mol
LogP1.76
Rot. Bonds2

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

3-methylpenta-3,4-dien-1-imine (PubChem CID 163568983) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 3-methylpenta-3,4-dien-1-imine.

Molecular Properties

Compound Name3-methylpenta-3,4-dien-1-imine
PubChem CID163568983
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name3-methylpenta-3,4-dien-1-imine
SMILES[H]/N=C/CC(C)=C=C
InChIInChI=1S/C6H9N/c1-3-6(2)4-5-7/h5,7H,1,4H2,2H3/b7-5+
InChIKeyFXPSBCFONYWBEU-FNORWQNLSA-N
XLogP1.76
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 ≤ 51.76
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 3-methylpenta-3,4-dien-1-imine?
The IUPAC name of 3-methylpenta-3,4-dien-1-imine (CID 163568983) is 3-methylpenta-3,4-dien-1-imine.
What is the SMILES notation for 3-methylpenta-3,4-dien-1-imine?
The canonical SMILES for 3-methylpenta-3,4-dien-1-imine is [H]/N=C/CC(C)=C=C.
What is the InChIKey of 3-methylpenta-3,4-dien-1-imine?
The InChIKey is FXPSBCFONYWBEU-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9N/c1-3-6(2)4-5-7/h5,7H,1,4H2,2H3/b7-5+.
What are the key properties of 3-methylpenta-3,4-dien-1-imine?
3-methylpenta-3,4-dien-1-imine has a molecular weight of 95.14 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-3,4-dien-1-imine is sourced from PubChem (CID 163568983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).