1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol

C10H12Cl2O2 — CID 145362523

IUPAC1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol
SMILESCC(O)C(O)C1=C(Cl)C=CCC(Cl)=C1
InChIInChI=1S/C10H12Cl2O2/c1-6(13)10(14)8-5-7(11)3-2-4-9(8)12/h2,4-6,10,13-14H,3H2,1H3
InChIKeyRLFLNTXASSIFHI-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.30
Rot. Bonds2

About 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol

1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol (PubChem CID 145362523) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol
PubChem CID145362523
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol
SMILESCC(O)C(O)C1=C(Cl)C=CCC(Cl)=C1
InChIInChI=1S/C10H12Cl2O2/c1-6(13)10(14)8-5-7(11)3-2-4-9(8)12/h2,4-6,10,13-14H,3H2,1H3
InChIKeyRLFLNTXASSIFHI-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol?
The IUPAC name of 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol (CID 145362523) is 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol.
What is the SMILES notation for 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol?
The canonical SMILES for 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol is CC(O)C(O)C1=C(Cl)C=CCC(Cl)=C1.
What is the InChIKey of 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol?
The InChIKey is RLFLNTXASSIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-6(13)10(14)8-5-7(11)3-2-4-9(8)12/h2,4-6,10,13-14H,3H2,1H3.
What are the key properties of 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol?
1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol has a molecular weight of 235.11 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorocyclohepta-1,3,6-trien-1-yl)propane-1,2-diol is sourced from PubChem (CID 145362523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).