ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate

C15H11ClN2O4 — CID 164665336

IUPACethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O4/c1-2-22-15(21)14(18-17)13(20)9-12(19)8-5-10-3-6-11(16)7-4-10/h3-4,6-7H,2,9H2,1H3
InChIKeyZDNYRJBIBSFIPO-UHFFFAOYSA-N
MW318.72 g/mol
LogP1.45
Rot. Bonds5

About ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate

ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate (PubChem CID 164665336) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
PubChem CID164665336
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC Nameethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O4/c1-2-22-15(21)14(18-17)13(20)9-12(19)8-5-10-3-6-11(16)7-4-10/h3-4,6-7H,2,9H2,1H3
InChIKeyZDNYRJBIBSFIPO-UHFFFAOYSA-N
XLogP1.45
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione
CID 164665473
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
ethyl 2-diazo-3-oxononanoate
CID 137280982
ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
CID 101193448
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
diethyl 2-diazo-3-(dinitromethylidene)butanedioate
CID 71380132
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate (CID 164665336) is ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate is CCOC(=O)C(=[N+]=[N-])C(=O)CC(=O)C#Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate?
The InChIKey is ZDNYRJBIBSFIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4/c1-2-22-15(21)14(18-17)13(20)9-12(19)8-5-10-3-6-11(16)7-4-10/h3-4,6-7H,2,9H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate?
ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate has a molecular weight of 318.72 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate is sourced from PubChem (CID 164665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).