(3,4-dichlorocyclohexyl) formate

C7H10Cl2O2 — CID 54413403

IUPAC(3,4-dichlorocyclohexyl) formate
SMILESO=COC1CCC(Cl)C(Cl)C1
InChIInChI=1S/C7H10Cl2O2/c8-6-2-1-5(11-4-10)3-7(6)9/h4-7H,1-3H2
InChIKeyVIDHNFRJOQSCSW-UHFFFAOYSA-N
MW197.06 g/mol
LogP1.93
Rot. Bonds2

About (3,4-dichlorocyclohexyl) formate

(3,4-dichlorocyclohexyl) formate (PubChem CID 54413403) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is (3,4-dichlorocyclohexyl) formate.

Molecular Properties

Compound Name(3,4-dichlorocyclohexyl) formate
PubChem CID54413403
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Name(3,4-dichlorocyclohexyl) formate
SMILESO=COC1CCC(Cl)C(Cl)C1
InChIInChI=1S/C7H10Cl2O2/c8-6-2-1-5(11-4-10)3-7(6)9/h4-7H,1-3H2
InChIKeyVIDHNFRJOQSCSW-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorocyclohexyl) formate?
The IUPAC name of (3,4-dichlorocyclohexyl) formate (CID 54413403) is (3,4-dichlorocyclohexyl) formate.
What is the SMILES notation for (3,4-dichlorocyclohexyl) formate?
The canonical SMILES for (3,4-dichlorocyclohexyl) formate is O=COC1CCC(Cl)C(Cl)C1.
What is the InChIKey of (3,4-dichlorocyclohexyl) formate?
The InChIKey is VIDHNFRJOQSCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c8-6-2-1-5(11-4-10)3-7(6)9/h4-7H,1-3H2.
What are the key properties of (3,4-dichlorocyclohexyl) formate?
(3,4-dichlorocyclohexyl) formate has a molecular weight of 197.06 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorocyclohexyl) formate is sourced from PubChem (CID 54413403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).