1-chloro-1-dimethoxyphosphorylpropan-2-one

C5H10ClO4P — CID 22399756

IUPAC1-chloro-1-dimethoxyphosphorylpropan-2-one
SMILESCOP(=O)(OC)C(Cl)C(C)=O
InChIInChI=1S/C5H10ClO4P/c1-4(7)5(6)11(8,9-2)10-3/h5H,1-3H3
InChIKeyCQYXKGJQAZKGPS-UHFFFAOYSA-N
MW200.56 g/mol
LogP1.63
Rot. Bonds4

About 1-chloro-1-dimethoxyphosphorylpropan-2-one

1-chloro-1-dimethoxyphosphorylpropan-2-one (PubChem CID 22399756) has the molecular formula C5H10ClO4P and a molecular weight of 200.56 g/mol. Its IUPAC name is 1-chloro-1-dimethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1-dimethoxyphosphorylpropan-2-one
PubChem CID22399756
Molecular FormulaC5H10ClO4P
Molecular Weight200.56 g/mol
Exact Mass200.00
IUPAC Name1-chloro-1-dimethoxyphosphorylpropan-2-one
SMILESCOP(=O)(OC)C(Cl)C(C)=O
InChIInChI=1S/C5H10ClO4P/c1-4(7)5(6)11(8,9-2)10-3/h5H,1-3H3
InChIKeyCQYXKGJQAZKGPS-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.56
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-1-methoxypropan-2-one
CID 87461484
methyl 2-dimethoxyphosphorylpropanoate
CID 11019771
methyl (2S)-2-dimethoxyphosphorylpropanoate
CID 124577703
4-amino-3-dimethoxyphosphorylhexan-2-one
CID 176899353
1,1-dichloropropan-2-one
CID 10567
1-dimethoxyphosphorylprop-2-yn-1-ol
CID 130122610
(2-chloro-3-oxobutyl) acetate
CID 45120062
2-chloropropane;methyl acetate
CID 157293612
[diacetyloxy(1-dimethoxyphosphorylethyl)stannyl] acetate
CID 176650275
N-(1-dimethoxyphosphoryl-2-methylpropyl)hydroxylamine
CID 12065471
1-dimethoxyphosphorylpropane-1,2-diol
CID 74820780
(1S,2S)-1-dimethoxyphosphorylpropane-1,2-diol
CID 42612314

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-dimethoxyphosphorylpropan-2-one?
The IUPAC name of 1-chloro-1-dimethoxyphosphorylpropan-2-one (CID 22399756) is 1-chloro-1-dimethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-chloro-1-dimethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-chloro-1-dimethoxyphosphorylpropan-2-one is COP(=O)(OC)C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-dimethoxyphosphorylpropan-2-one?
The InChIKey is CQYXKGJQAZKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClO4P/c1-4(7)5(6)11(8,9-2)10-3/h5H,1-3H3.
What are the key properties of 1-chloro-1-dimethoxyphosphorylpropan-2-one?
1-chloro-1-dimethoxyphosphorylpropan-2-one has a molecular weight of 200.56 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-dimethoxyphosphorylpropan-2-one is sourced from PubChem (CID 22399756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).