methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate

C15H19NO2 — CID 155119730

IUPACmethyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
SMILES[H]/N=C/CCC(=C)C1C=CC(C(=O)OC)=CCC1=C
InChIInChI=1S/C15H19NO2/c1-11(5-4-10-16)14-9-8-13(15(17)18-3)7-6-12(14)2/h7-10,14,16H,1-2,4-6H2,3H3/b16-10+
InChIKeyVUDHQWIZUHVIIU-MHWRWJLKSA-N
MW245.32 g/mol
LogP3.20
Rot. Bonds5

About methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate

methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate (PubChem CID 155119730) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
PubChem CID155119730
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
SMILES[H]/N=C/CCC(=C)C1C=CC(C(=O)OC)=CCC1=C
InChIInChI=1S/C15H19NO2/c1-11(5-4-10-16)14-9-8-13(15(17)18-3)7-6-12(14)2/h7-10,14,16H,1-2,4-6H2,3H3/b16-10+
InChIKeyVUDHQWIZUHVIIU-MHWRWJLKSA-N
XLogP3.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate (CID 155119730) is methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate is [H]/N=C/CCC(=C)C1C=CC(C(=O)OC)=CCC1=C.
What is the InChIKey of methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?
The InChIKey is VUDHQWIZUHVIIU-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(5-4-10-16)14-9-8-13(15(17)18-3)7-6-12(14)2/h7-10,14,16H,1-2,4-6H2,3H3/b16-10+.
What are the key properties of methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate?
methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 155119730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).