ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate

C10H16BrO5P — CID 134935500

IUPACethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate
SMILESCCOC(=O)C1=C(Br)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C10H16BrO5P/c1-5-14-9(12)7-8(11)10(3,4)16-17(7,13)15-6-2/h5-6H2,1-4H3
InChIKeyLZIGHHKQULQPKN-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.19
Rot. Bonds4

About ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate

ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate (PubChem CID 134935500) has the molecular formula C10H16BrO5P and a molecular weight of 327.11 g/mol. Its IUPAC name is ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate
PubChem CID134935500
Molecular FormulaC10H16BrO5P
Molecular Weight327.11 g/mol
Exact Mass325.99
IUPAC Nameethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate
SMILESCCOC(=O)C1=C(Br)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C10H16BrO5P/c1-5-14-9(12)7-8(11)10(3,4)16-17(7,13)15-6-2/h5-6H2,1-4H3
InChIKeyLZIGHHKQULQPKN-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate (CID 134935500) is ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate is CCOC(=O)C1=C(Br)C(C)(C)OP1(=O)OCC.
What is the InChIKey of ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate?
The InChIKey is LZIGHHKQULQPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrO5P/c1-5-14-9(12)7-8(11)10(3,4)16-17(7,13)15-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate?
ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate has a molecular weight of 327.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphole-3-carboxylate is sourced from PubChem (CID 134935500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).