(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate

C5H9Cl2O4P — CID 20565392

IUPAC(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate
SMILESCC1(COP(=O)(O)O)CC1(Cl)Cl
InChIInChI=1S/C5H9Cl2O4P/c1-4(2-5(4,6)7)3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
InChIKeyVFBUFTWWRNLSQJ-UHFFFAOYSA-N
MW235.00 g/mol
LogP1.68
Rot. Bonds3

About (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate

(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate (PubChem CID 20565392) has the molecular formula C5H9Cl2O4P and a molecular weight of 235.00 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate
PubChem CID20565392
Molecular FormulaC5H9Cl2O4P
Molecular Weight235.00 g/mol
Exact Mass233.96
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate
SMILESCC1(COP(=O)(O)O)CC1(Cl)Cl
InChIInChI=1S/C5H9Cl2O4P/c1-4(2-5(4,6)7)3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
InChIKeyVFBUFTWWRNLSQJ-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.00
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-Dichlorocyclopropyl)methyl dimethyl phosphate
CID 15890130
(2,2-Dichlorocyclopropyl)methyl dihydrogen phosphate
CID 20565398
(2,2-Dichloro-1-methylcyclopropyl)-dimethoxyphosphorylmethanol
CID 88728118
(2,2-Dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate
CID 172756407
(2,2-Dichlorocyclopropyl)methyl methoxy hydrogen phosphate
CID 172773747

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate (CID 20565392) is (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate is CC1(COP(=O)(O)O)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate?
The InChIKey is VFBUFTWWRNLSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2O4P/c1-4(2-5(4,6)7)3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10).
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate?
(2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate has a molecular weight of 235.00 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)methyl dihydrogen phosphate is sourced from PubChem (CID 20565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).