6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide

C9H15Cl2O2P — CID 14784292

IUPAC6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide
SMILESCCCOP1(=O)CC2C(Cl)(Cl)C2(C)C1
InChIInChI=1S/C9H15Cl2O2P/c1-3-4-13-14(12)5-7-8(2,6-14)9(7,10)11/h7H,3-6H2,1-2H3
InChIKeyMKBGCQMPOCMACU-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.51
Rot. Bonds3

About 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide

6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide (PubChem CID 14784292) has the molecular formula C9H15Cl2O2P and a molecular weight of 257.10 g/mol. Its IUPAC name is 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide.

Molecular Properties

Compound Name6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide
PubChem CID14784292
Molecular FormulaC9H15Cl2O2P
Molecular Weight257.10 g/mol
Exact Mass256.02
IUPAC Name6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide
SMILESCCCOP1(=O)CC2C(Cl)(Cl)C2(C)C1
InChIInChI=1S/C9H15Cl2O2P/c1-3-4-13-14(12)5-7-8(2,6-14)9(7,10)11/h7H,3-6H2,1-2H3
InChIKeyMKBGCQMPOCMACU-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide?
The IUPAC name of 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide (CID 14784292) is 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide.
What is the SMILES notation for 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide?
The canonical SMILES for 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide is CCCOP1(=O)CC2C(Cl)(Cl)C2(C)C1.
What is the InChIKey of 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide?
The InChIKey is MKBGCQMPOCMACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2O2P/c1-3-4-13-14(12)5-7-8(2,6-14)9(7,10)11/h7H,3-6H2,1-2H3.
What are the key properties of 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide?
6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide has a molecular weight of 257.10 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-1-methyl-3-propoxy-3lambda5-phosphabicyclo[3.1.0]hexane 3-oxide is sourced from PubChem (CID 14784292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).