1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one

C11H15NO — CID 146644632

IUPAC1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)C1=C(C)C[C@H]2[C@@H](C)[C@@H]12
InChIInChI=1S/C11H15NO/c1-5-4-8-6(2)10(8)9(5)11(12)7(3)13/h6,8,10,12H,4H2,1-3H3/b12-11+/t6-,8+,10-/m1/s1
InChIKeyTYNJAZPGNFAQRM-ZJVSGMGHSA-N
MW177.25 g/mol
LogP2.20
Rot. Bonds2

About 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one

1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one (PubChem CID 146644632) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one.

Molecular Properties

Compound Name1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one
PubChem CID146644632
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)C1=C(C)C[C@H]2[C@@H](C)[C@@H]12
InChIInChI=1S/C11H15NO/c1-5-4-8-6(2)10(8)9(5)11(12)7(3)13/h6,8,10,12H,4H2,1-3H3/b12-11+/t6-,8+,10-/m1/s1
InChIKeyTYNJAZPGNFAQRM-ZJVSGMGHSA-N
XLogP2.20
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.20
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-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one?
The IUPAC name of 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one (CID 146644632) is 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one.
What is the SMILES notation for 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one?
The canonical SMILES for 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one is [H]/N=C(\C(C)=O)C1=C(C)C[C@H]2[C@@H](C)[C@@H]12.
What is the InChIKey of 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one?
The InChIKey is TYNJAZPGNFAQRM-ZJVSGMGHSA-N. The full InChI is InChI=1S/C11H15NO/c1-5-4-8-6(2)10(8)9(5)11(12)7(3)13/h6,8,10,12H,4H2,1-3H3/b12-11+/t6-,8+,10-/m1/s1.
What are the key properties of 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one?
1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one has a molecular weight of 177.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R)-3,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl]-1-iminopropan-2-one is sourced from PubChem (CID 146644632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).