2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane

C11H18N2 — CID 123172760

IUPAC2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane
SMILESCC=CC(=CC)N1CC2C1CN2C
InChIInChI=1S/C11H18N2/c1-4-6-9(5-2)13-8-10-11(13)7-12(10)3/h4-6,10-11H,7-8H2,1-3H3
InChIKeyCVJBAZBHHQDCLJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.46
Rot. Bonds2

About 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane

2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane (PubChem CID 123172760) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane
PubChem CID123172760
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane
SMILESCC=CC(=CC)N1CC2C1CN2C
InChIInChI=1S/C11H18N2/c1-4-6-9(5-2)13-8-10-11(13)7-12(10)3/h4-6,10-11H,7-8H2,1-3H3
InChIKeyCVJBAZBHHQDCLJ-UHFFFAOYSA-N
XLogP1.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane?
The IUPAC name of 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane (CID 123172760) is 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane.
What is the SMILES notation for 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane?
The canonical SMILES for 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane is CC=CC(=CC)N1CC2C1CN2C.
What is the InChIKey of 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane?
The InChIKey is CVJBAZBHHQDCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-6-9(5-2)13-8-10-11(13)7-12(10)3/h4-6,10-11H,7-8H2,1-3H3.
What are the key properties of 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane?
2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane has a molecular weight of 178.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane is sourced from PubChem (CID 123172760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).