N-(4-ethoxybuta-1,3-dien-2-yl)methanimine

C7H11NO — CID 123372331

IUPACN-(4-ethoxybuta-1,3-dien-2-yl)methanimine
SMILESC=NC(=C)C=COCC
InChIInChI=1S/C7H11NO/c1-4-9-6-5-7(2)8-3/h5-6H,2-4H2,1H3
InChIKeyRKMOZWBRWUWPNK-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.75
Rot. Bonds4

About N-(4-ethoxybuta-1,3-dien-2-yl)methanimine

N-(4-ethoxybuta-1,3-dien-2-yl)methanimine (PubChem CID 123372331) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is N-(4-ethoxybuta-1,3-dien-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-ethoxybuta-1,3-dien-2-yl)methanimine
PubChem CID123372331
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC NameN-(4-ethoxybuta-1,3-dien-2-yl)methanimine
SMILESC=NC(=C)C=COCC
InChIInChI=1S/C7H11NO/c1-4-9-6-5-7(2)8-3/h5-6H,2-4H2,1H3
InChIKeyRKMOZWBRWUWPNK-UHFFFAOYSA-N
XLogP1.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(4-ethoxybuta-1,3-dien-2-yl)methanimine?
The IUPAC name of N-(4-ethoxybuta-1,3-dien-2-yl)methanimine (CID 123372331) is N-(4-ethoxybuta-1,3-dien-2-yl)methanimine.
What is the SMILES notation for N-(4-ethoxybuta-1,3-dien-2-yl)methanimine?
The canonical SMILES for N-(4-ethoxybuta-1,3-dien-2-yl)methanimine is C=NC(=C)C=COCC.
What is the InChIKey of N-(4-ethoxybuta-1,3-dien-2-yl)methanimine?
The InChIKey is RKMOZWBRWUWPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-9-6-5-7(2)8-3/h5-6H,2-4H2,1H3.
What are the key properties of N-(4-ethoxybuta-1,3-dien-2-yl)methanimine?
N-(4-ethoxybuta-1,3-dien-2-yl)methanimine has a molecular weight of 125.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxybuta-1,3-dien-2-yl)methanimine is sourced from PubChem (CID 123372331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).