1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one

C10H11NO — CID 89336565

IUPAC1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)C1=CC=CC2CC12
InChIInChI=1S/C10H11NO/c1-6(12)10(11)8-4-2-3-7-5-9(7)8/h2-4,7,9,11H,5H2,1H3/b11-10+
InChIKeyXAXHJNZDLHDXNF-ZHACJKMWSA-N
MW161.20 g/mol
LogP1.73
Rot. Bonds2

About 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one

1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one (PubChem CID 89336565) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one
PubChem CID89336565
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)C1=CC=CC2CC12
InChIInChI=1S/C10H11NO/c1-6(12)10(11)8-4-2-3-7-5-9(7)8/h2-4,7,9,11H,5H2,1H3/b11-10+
InChIKeyXAXHJNZDLHDXNF-ZHACJKMWSA-N
XLogP1.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one?
The IUPAC name of 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one (CID 89336565) is 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one.
What is the SMILES notation for 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one?
The canonical SMILES for 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one is [H]/N=C(\C(C)=O)C1=CC=CC2CC12.
What is the InChIKey of 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one?
The InChIKey is XAXHJNZDLHDXNF-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H11NO/c1-6(12)10(11)8-4-2-3-7-5-9(7)8/h2-4,7,9,11H,5H2,1H3/b11-10+.
What are the key properties of 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one?
1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one has a molecular weight of 161.20 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-1-iminopropan-2-one is sourced from PubChem (CID 89336565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).