6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione

C11H13N2O5P — CID 164665217

IUPAC6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione
SMILESCOP(=O)(OC)C(=[N+]=[N-])C(=O)CC(=O)C#CC1CC1
InChIInChI=1S/C11H13N2O5P/c1-17-19(16,18-2)11(13-12)10(15)7-9(14)6-5-8-3-4-8/h8H,3-4,7H2,1-2H3
InChIKeyXMACOIYXRUAADH-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.04
Rot. Bonds6

About 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione

6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione (PubChem CID 164665217) has the molecular formula C11H13N2O5P and a molecular weight of 284.21 g/mol. Its IUPAC name is 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione.

Molecular Properties

Compound Name6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione
PubChem CID164665217
Molecular FormulaC11H13N2O5P
Molecular Weight284.21 g/mol
Exact Mass284.06
IUPAC Name6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione
SMILESCOP(=O)(OC)C(=[N+]=[N-])C(=O)CC(=O)C#CC1CC1
InChIInChI=1S/C11H13N2O5P/c1-17-19(16,18-2)11(13-12)10(15)7-9(14)6-5-8-3-4-8/h8H,3-4,7H2,1-2H3
InChIKeyXMACOIYXRUAADH-UHFFFAOYSA-N
XLogP1.04
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione?
The IUPAC name of 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione (CID 164665217) is 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione.
What is the SMILES notation for 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione?
The canonical SMILES for 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione is COP(=O)(OC)C(=[N+]=[N-])C(=O)CC(=O)C#CC1CC1.
What is the InChIKey of 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione?
The InChIKey is XMACOIYXRUAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O5P/c1-17-19(16,18-2)11(13-12)10(15)7-9(14)6-5-8-3-4-8/h8H,3-4,7H2,1-2H3.
What are the key properties of 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione?
6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione has a molecular weight of 284.21 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione is sourced from PubChem (CID 164665217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).