(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one

C14H20N2O — CID 137300520

IUPAC(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one
SMILESCC(=[N+]=[N-])C(=O)CC/C=C/C1=CCC(C)(C)C1
InChIInChI=1S/C14H20N2O/c1-11(16-15)13(17)7-5-4-6-12-8-9-14(2,3)10-12/h4,6,8H,5,7,9-10H2,1-3H3/b6-4+
InChIKeyTWDMZLGBONFNNJ-GQCTYLIASA-N
MW232.33 g/mol
LogP3.33
Rot. Bonds5

About (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one

(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one (PubChem CID 137300520) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one.

Molecular Properties

Compound Name(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one
PubChem CID137300520
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one
SMILESCC(=[N+]=[N-])C(=O)CC/C=C/C1=CCC(C)(C)C1
InChIInChI=1S/C14H20N2O/c1-11(16-15)13(17)7-5-4-6-12-8-9-14(2,3)10-12/h4,6,8H,5,7,9-10H2,1-3H3/b6-4+
InChIKeyTWDMZLGBONFNNJ-GQCTYLIASA-N
XLogP3.33
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.33
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one?
The IUPAC name of (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one (CID 137300520) is (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one.
What is the SMILES notation for (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one?
The canonical SMILES for (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one is CC(=[N+]=[N-])C(=O)CC/C=C/C1=CCC(C)(C)C1.
What is the InChIKey of (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one?
The InChIKey is TWDMZLGBONFNNJ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(16-15)13(17)7-5-4-6-12-8-9-14(2,3)10-12/h4,6,8H,5,7,9-10H2,1-3H3/b6-4+.
What are the key properties of (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one?
(E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one has a molecular weight of 232.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diazo-7-(4,4-dimethylcyclopenten-1-yl)hept-6-en-3-one is sourced from PubChem (CID 137300520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).