nona-1,3,6-trien-5-imine

C9H13N — CID 91044279

IUPACnona-1,3,6-trien-5-imine
SMILES[H]/N=C(\C=CC=C)C=CCC
InChIInChI=1S/C9H13N/c1-3-5-7-9(10)8-6-4-2/h3,5-8,10H,1,4H2,2H3/b7-5?,8-6?,10-9+
InChIKeyFWIVNXBSDKGYLV-ZYGFSQLWSA-N
MW135.21 g/mol
LogP2.71
Rot. Bonds4

About nona-1,3,6-trien-5-imine

nona-1,3,6-trien-5-imine (PubChem CID 91044279) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is nona-1,3,6-trien-5-imine.

Molecular Properties

Compound Namenona-1,3,6-trien-5-imine
PubChem CID91044279
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Namenona-1,3,6-trien-5-imine
SMILES[H]/N=C(\C=CC=C)C=CCC
InChIInChI=1S/C9H13N/c1-3-5-7-9(10)8-6-4-2/h3,5-8,10H,1,4H2,2H3/b7-5?,8-6?,10-9+
InChIKeyFWIVNXBSDKGYLV-ZYGFSQLWSA-N
XLogP2.71
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.71
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 nona-1,3,6-trien-5-imine?
The IUPAC name of nona-1,3,6-trien-5-imine (CID 91044279) is nona-1,3,6-trien-5-imine.
What is the SMILES notation for nona-1,3,6-trien-5-imine?
The canonical SMILES for nona-1,3,6-trien-5-imine is [H]/N=C(\C=CC=C)C=CCC.
What is the InChIKey of nona-1,3,6-trien-5-imine?
The InChIKey is FWIVNXBSDKGYLV-ZYGFSQLWSA-N. The full InChI is InChI=1S/C9H13N/c1-3-5-7-9(10)8-6-4-2/h3,5-8,10H,1,4H2,2H3/b7-5?,8-6?,10-9+.
What are the key properties of nona-1,3,6-trien-5-imine?
nona-1,3,6-trien-5-imine has a molecular weight of 135.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,3,6-trien-5-imine is sourced from PubChem (CID 91044279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).