(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine

C12H13N — CID 89196194

IUPAC(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine
SMILES[H]N=C(/C=C/C=C=CC=C)C(=C)C=C
InChIInChI=1S/C12H13N/c1-4-6-7-8-9-10-12(13)11(3)5-2/h4-6,8-10,13H,1-3H2/b10-9+,13-12-
InChIKeyUWEHSMXLSLPSCE-FWIFIWDMSA-N
MW171.24 g/mol
LogP3.20
Rot. Bonds5

About (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine

(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine (PubChem CID 89196194) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine.

Molecular Properties

Compound Name(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine
PubChem CID89196194
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine
SMILES[H]N=C(/C=C/C=C=CC=C)C(=C)C=C
InChIInChI=1S/C12H13N/c1-4-6-7-8-9-10-12(13)11(3)5-2/h4-6,8-10,13H,1-3H2/b10-9+,13-12-
InChIKeyUWEHSMXLSLPSCE-FWIFIWDMSA-N
XLogP3.20
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine?
The IUPAC name of (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine (CID 89196194) is (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine.
What is the SMILES notation for (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine?
The canonical SMILES for (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine is [H]N=C(/C=C/C=C=CC=C)C(=C)C=C.
What is the InChIKey of (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine?
The InChIKey is UWEHSMXLSLPSCE-FWIFIWDMSA-N. The full InChI is InChI=1S/C12H13N/c1-4-6-7-8-9-10-12(13)11(3)5-2/h4-6,8-10,13H,1-3H2/b10-9+,13-12-.
What are the key properties of (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine?
(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine has a molecular weight of 171.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine is sourced from PubChem (CID 89196194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).