bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile

C12H12N2O — CID 174447849

IUPACbicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=CC#N.O=c1c2ccccc12
InChIInChI=1S/C7H4O.C5H8N2/c8-7-5-3-1-2-4-6(5)7;1-7(2)5-3-4-6/h1-4H;3,5H,1-2H3
InChIKeyKPISIAAGBNMZEN-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.66
Rot. Bonds1

About bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile

bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile (PubChem CID 174447849) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile
PubChem CID174447849
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=CC#N.O=c1c2ccccc12
InChIInChI=1S/C7H4O.C5H8N2/c8-7-5-3-1-2-4-6(5)7;1-7(2)5-3-4-6/h1-4H;3,5H,1-2H3
InChIKeyKPISIAAGBNMZEN-UHFFFAOYSA-N
XLogP1.66
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile (CID 174447849) is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile is CN(C)C=CC#N.O=c1c2ccccc12.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile?
The InChIKey is KPISIAAGBNMZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C5H8N2/c8-7-5-3-1-2-4-6(5)7;1-7(2)5-3-4-6/h1-4H;3,5H,1-2H3.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile?
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile has a molecular weight of 200.24 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 174447849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).