3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one

C14H20N2O — CID 135981781

IUPAC3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(=O)C(C)=[N+]=[N-])C1=C
InChIInChI=1S/C14H20N2O/c1-9(2)12-6-7-14(5,10(12)3)8-13(17)11(4)16-15/h12H,1,3,6-8H2,2,4-5H3/t12-,14-/m0/s1
InChIKeyLWUYPGPNJLWFGU-JSGCOSHPSA-N
MW232.33 g/mol
LogP3.18
Rot. Bonds4

About 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one

3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one (PubChem CID 135981781) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one.

Molecular Properties

Compound Name3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one
PubChem CID135981781
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(=O)C(C)=[N+]=[N-])C1=C
InChIInChI=1S/C14H20N2O/c1-9(2)12-6-7-14(5,10(12)3)8-13(17)11(4)16-15/h12H,1,3,6-8H2,2,4-5H3/t12-,14-/m0/s1
InChIKeyLWUYPGPNJLWFGU-JSGCOSHPSA-N
XLogP3.18
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one?
The IUPAC name of 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one (CID 135981781) is 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one.
What is the SMILES notation for 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one?
The canonical SMILES for 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one is C=C(C)[C@@H]1CC[C@@](C)(CC(=O)C(C)=[N+]=[N-])C1=C.
What is the InChIKey of 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one?
The InChIKey is LWUYPGPNJLWFGU-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20N2O/c1-9(2)12-6-7-14(5,10(12)3)8-13(17)11(4)16-15/h12H,1,3,6-8H2,2,4-5H3/t12-,14-/m0/s1.
What are the key properties of 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one?
3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one has a molecular weight of 232.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-1-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]butan-2-one is sourced from PubChem (CID 135981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).