[1-(chloromethyl)cyclopentyl] hydrogen carbonate

C7H11ClO3 — CID 121370298

IUPAC[1-(chloromethyl)cyclopentyl] hydrogen carbonate
SMILESO=C(O)OC1(CCl)CCCC1
InChIInChI=1S/C7H11ClO3/c8-5-7(11-6(9)10)3-1-2-4-7/h1-5H2,(H,9,10)
InChIKeyVPDFNYWDJCPJEW-UHFFFAOYSA-N
MW178.61 g/mol
LogP2.23
Rot. Bonds2

About [1-(chloromethyl)cyclopentyl] hydrogen carbonate

[1-(chloromethyl)cyclopentyl] hydrogen carbonate (PubChem CID 121370298) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is [1-(chloromethyl)cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(chloromethyl)cyclopentyl] hydrogen carbonate
PubChem CID121370298
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name[1-(chloromethyl)cyclopentyl] hydrogen carbonate
SMILESO=C(O)OC1(CCl)CCCC1
InChIInChI=1S/C7H11ClO3/c8-5-7(11-6(9)10)3-1-2-4-7/h1-5H2,(H,9,10)
InChIKeyVPDFNYWDJCPJEW-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 52.23
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-hydroxycyclohexyl) hydrogen carbonate
CID 69015905
(4-carboxyoxy-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70662194
bis[1-(iodomethyl)cyclohexyl] carbonate
CID 57037310
(1-aminocyclopropyl) hydrogen carbonate
CID 23070284
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid
CID 176896401
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
[1-(isocyanatomethyl)cyclohexyl] acetate
CID 87786975
(3,5,7-tricarboxyoxy-1-adamantyl) hydrogen carbonate
CID 70118338
2-(1-acetyloxycyclohexyl)ethyl-chloro-oxophosphanium
CID 71370243

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)cyclopentyl] hydrogen carbonate?
The IUPAC name of [1-(chloromethyl)cyclopentyl] hydrogen carbonate (CID 121370298) is [1-(chloromethyl)cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [1-(chloromethyl)cyclopentyl] hydrogen carbonate?
The canonical SMILES for [1-(chloromethyl)cyclopentyl] hydrogen carbonate is O=C(O)OC1(CCl)CCCC1.
What is the InChIKey of [1-(chloromethyl)cyclopentyl] hydrogen carbonate?
The InChIKey is VPDFNYWDJCPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c8-5-7(11-6(9)10)3-1-2-4-7/h1-5H2,(H,9,10).
What are the key properties of [1-(chloromethyl)cyclopentyl] hydrogen carbonate?
[1-(chloromethyl)cyclopentyl] hydrogen carbonate has a molecular weight of 178.61 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 121370298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).