[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine

C11H13NO — CID 163831309

IUPAC[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine
SMILES[H]/N=C/c1ccc(/C(=C/C)CC=C)o1
InChIInChI=1S/C11H13NO/c1-3-5-9(4-2)11-7-6-10(8-12)13-11/h3-4,6-8,12H,1,5H2,2H3/b9-4+,12-8+
InChIKeySDEZSWIUPSBFTQ-FMQHCKNKSA-N
MW175.23 g/mol
LogP3.26
Rot. Bonds4

About [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine

[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine (PubChem CID 163831309) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine.

Molecular Properties

Compound Name[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine
PubChem CID163831309
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine
SMILES[H]/N=C/c1ccc(/C(=C/C)CC=C)o1
InChIInChI=1S/C11H13NO/c1-3-5-9(4-2)11-7-6-10(8-12)13-11/h3-4,6-8,12H,1,5H2,2H3/b9-4+,12-8+
InChIKeySDEZSWIUPSBFTQ-FMQHCKNKSA-N
XLogP3.26
TPSA36.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine?
The IUPAC name of [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine (CID 163831309) is [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine.
What is the SMILES notation for [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine?
The canonical SMILES for [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine is [H]/N=C/c1ccc(/C(=C/C)CC=C)o1.
What is the InChIKey of [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine?
The InChIKey is SDEZSWIUPSBFTQ-FMQHCKNKSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-5-9(4-2)11-7-6-10(8-12)13-11/h3-4,6-8,12H,1,5H2,2H3/b9-4+,12-8+.
What are the key properties of [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine?
[5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine has a molecular weight of 175.23 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2E)-hexa-2,5-dien-3-yl]furan-2-yl]methanimine is sourced from PubChem (CID 163831309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).