3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride

C3H4Cl2O — CID 126655605

IUPAC3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride
SMILES[2H]C([2H])(Cl)C([2H])([2H])C(=O)Cl
InChIInChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2/i1D2,2D2
InChIKeyINUNLMUAPJVRME-LNLMKGTHSA-N
MW130.99 g/mol
LogP1.38
Rot. Bonds2

About 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride

3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride (PubChem CID 126655605) has the molecular formula C3H4Cl2O and a molecular weight of 130.99 g/mol. Its IUPAC name is 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride.

Molecular Properties

Compound Name3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride
PubChem CID126655605
Molecular FormulaC3H4Cl2O
Molecular Weight130.99 g/mol
Exact Mass129.99
IUPAC Name3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride
SMILES[2H]C([2H])(Cl)C([2H])([2H])C(=O)Cl
InChIInChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2/i1D2,2D2
InChIKeyINUNLMUAPJVRME-LNLMKGTHSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.99
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetyl chloride;ethane
CID 144520290
2-chloroacetyl chloride;silane
CID 174549758
6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
CID 58172383
1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
CID 169436775
propanoyl chloride;urea
CID 174974689
2-silylacetyl chloride
CID 123343525
CID 54492639
CID 54492639
2-(18F)fluoroacetyl chloride
CID 24764366
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2-iodoacetyl chloride
CID 3084680
2-hydrazinylacetyl chloride
CID 151739181
propanoyl chloride;thionyl dichloride
CID 91232879

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride?
The IUPAC name of 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride (CID 126655605) is 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride.
What is the SMILES notation for 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride?
The canonical SMILES for 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride is [2H]C([2H])(Cl)C([2H])([2H])C(=O)Cl.
What is the InChIKey of 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride?
The InChIKey is INUNLMUAPJVRME-LNLMKGTHSA-N. The full InChI is InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2/i1D2,2D2.
What are the key properties of 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride?
3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride has a molecular weight of 130.99 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride is sourced from PubChem (CID 126655605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).