4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene

C13H19N — CID 163943197

IUPAC4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC/C=C/C1=NC(C)=C(C)C2CC12
InChIInChI=1S/C13H19N/c1-4-5-6-7-13-12-8-11(12)9(2)10(3)14-13/h6-7,11-12H,4-5,8H2,1-3H3/b7-6+
InChIKeyRSUXHFISENYWKO-VOTSOKGWSA-N
MW189.30 g/mol
LogP3.73
Rot. Bonds3

About 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene

4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 163943197) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID163943197
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCCC/C=C/C1=NC(C)=C(C)C2CC12
InChIInChI=1S/C13H19N/c1-4-5-6-7-13-12-8-11(12)9(2)10(3)14-13/h6-7,11-12H,4-5,8H2,1-3H3/b7-6+
InChIKeyRSUXHFISENYWKO-VOTSOKGWSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-Ethyl-3,4-dimethyl-2-azabicyclo[4.1.0]hepta-2,4-diene
CID 123975793
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(2Z)-N-ethyl-2-ethylidene-6-methylbicyclo[4.1.0]hept-4-en-3-imine
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(3Z)-3-but-3-en-2-ylidenebicyclo[4.1.0]hept-4-en-2-imine;ethane
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CID 143614748

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene (CID 163943197) is 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene is CCC/C=C/C1=NC(C)=C(C)C2CC12.
What is the InChIKey of 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is RSUXHFISENYWKO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19N/c1-4-5-6-7-13-12-8-11(12)9(2)10(3)14-13/h6-7,11-12H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene?
4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 189.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(E)-pent-1-enyl]-3-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 163943197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).