1,1,1-trichloropropan-2-yl hydrogen carbonate

C4H5Cl3O3 — CID 54020857

IUPAC1,1,1-trichloropropan-2-yl hydrogen carbonate
SMILESCC(OC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3/c1-2(4(5,6)7)10-3(8)9/h2H,1H3,(H,8,9)
InChIKeyKYUYIPNNPXSYNZ-UHFFFAOYSA-N
MW207.44 g/mol
LogP2.44
Rot. Bonds1

About 1,1,1-trichloropropan-2-yl hydrogen carbonate

1,1,1-trichloropropan-2-yl hydrogen carbonate (PubChem CID 54020857) has the molecular formula C4H5Cl3O3 and a molecular weight of 207.44 g/mol. Its IUPAC name is 1,1,1-trichloropropan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trichloropropan-2-yl hydrogen carbonate
PubChem CID54020857
Molecular FormulaC4H5Cl3O3
Molecular Weight207.44 g/mol
Exact Mass205.93
IUPAC Name1,1,1-trichloropropan-2-yl hydrogen carbonate
SMILESCC(OC(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3/c1-2(4(5,6)7)10-3(8)9/h2H,1H3,(H,8,9)
InChIKeyKYUYIPNNPXSYNZ-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trichloropropan-2-yl hydrogen carbonate 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

(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
1,1,1-trichloropropan-2-yl 2-chloropropanoate
CID 12613756
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
1,1,1-trichloropropan-2-yl benzoate
CID 569862
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
CID 150413034
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropropan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trichloropropan-2-yl hydrogen carbonate (CID 54020857) is 1,1,1-trichloropropan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trichloropropan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trichloropropan-2-yl hydrogen carbonate is CC(OC(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropropan-2-yl hydrogen carbonate?
The InChIKey is KYUYIPNNPXSYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O3/c1-2(4(5,6)7)10-3(8)9/h2H,1H3,(H,8,9).
What are the key properties of 1,1,1-trichloropropan-2-yl hydrogen carbonate?
1,1,1-trichloropropan-2-yl hydrogen carbonate has a molecular weight of 207.44 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropropan-2-yl hydrogen carbonate is sourced from PubChem (CID 54020857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).