5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene

C11H15N — CID 89245520

IUPAC5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene
SMILESC=C/C=C\C1=C=C(C)CNCC1
InChIInChI=1S/C11H15N/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-5,12H,1,6-7,9H2,2H3/b5-4-
InChIKeyHIVBYCFSAABUPX-PLNGDYQASA-N
MW161.25 g/mol
LogP2.19
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene

5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene (PubChem CID 89245520) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene
PubChem CID89245520
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene
SMILESC=C/C=C\C1=C=C(C)CNCC1
InChIInChI=1S/C11H15N/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-5,12H,1,6-7,9H2,2H3/b5-4-
InChIKeyHIVBYCFSAABUPX-PLNGDYQASA-N
XLogP2.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene (CID 89245520) is 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene is C=C/C=C\C1=C=C(C)CNCC1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene?
The InChIKey is HIVBYCFSAABUPX-PLNGDYQASA-N. The full InChI is InChI=1S/C11H15N/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-5,12H,1,6-7,9H2,2H3/b5-4-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene?
5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene has a molecular weight of 161.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-1-azacyclohepta-3,4-diene is sourced from PubChem (CID 89245520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).