1,2-dichloropropan-2-yl hydrogen carbonate

C4H6Cl2O3 — CID 88841599

IUPAC1,2-dichloropropan-2-yl hydrogen carbonate
SMILESCC(Cl)(CCl)OC(=O)O
InChIInChI=1S/C4H6Cl2O3/c1-4(6,2-5)9-3(7)8/h2H2,1H3,(H,7,8)
InChIKeyGXJYAFIDOASWQI-UHFFFAOYSA-N
MW172.99 g/mol
LogP1.87
Rot. Bonds2

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

1,2-dichloropropan-2-yl hydrogen carbonate (PubChem CID 88841599) has the molecular formula C4H6Cl2O3 and a molecular weight of 172.99 g/mol. Its IUPAC name is 1,2-dichloropropan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,2-dichloropropan-2-yl hydrogen carbonate
PubChem CID88841599
Molecular FormulaC4H6Cl2O3
Molecular Weight172.99 g/mol
Exact Mass171.97
IUPAC Name1,2-dichloropropan-2-yl hydrogen carbonate
SMILESCC(Cl)(CCl)OC(=O)O
InChIInChI=1S/C4H6Cl2O3/c1-4(6,2-5)9-3(7)8/h2H2,1H3,(H,7,8)
InChIKeyGXJYAFIDOASWQI-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.99
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloropropan-2-yl 2-chloroacetate
CID 71346573
1,2-dichloropropan-2-yl hexanoate
CID 525091
1,2-dichloropropan-2-yl heptanoate
CID 525096
1,2-dichloro-2-(1,2-dichloropropan-2-yloxy)propane
CID 22292070
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
2-fluoropropan-2-yl hydrogen carbonate
CID 87318684
1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
CID 156560292
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
CID 87571563
dichloromethane;methyl hydrogen carbonate
CID 160547489
3,3-dichlorobutanamide
CID 57160976
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloropropan-2-yl hydrogen carbonate?
The IUPAC name of 1,2-dichloropropan-2-yl hydrogen carbonate (CID 88841599) is 1,2-dichloropropan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,2-dichloropropan-2-yl hydrogen carbonate?
The canonical SMILES for 1,2-dichloropropan-2-yl hydrogen carbonate is CC(Cl)(CCl)OC(=O)O.
What is the InChIKey of 1,2-dichloropropan-2-yl hydrogen carbonate?
The InChIKey is GXJYAFIDOASWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O3/c1-4(6,2-5)9-3(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 1,2-dichloropropan-2-yl hydrogen carbonate?
1,2-dichloropropan-2-yl hydrogen carbonate has a molecular weight of 172.99 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropan-2-yl hydrogen carbonate is sourced from PubChem (CID 88841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).