(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol

C8H8Cl2O — CID 143058593

IUPAC(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol
SMILESOCC1=C(Cl)C=C(Cl)CC=C1
InChIInChI=1S/C8H8Cl2O/c9-7-3-1-2-6(5-11)8(10)4-7/h1-2,4,11H,3,5H2
InChIKeyDXQDJWXSJARNRL-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.55
Rot. Bonds1

About (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol

(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol (PubChem CID 143058593) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol.

Molecular Properties

Compound Name(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol
PubChem CID143058593
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol
SMILESOCC1=C(Cl)C=C(Cl)CC=C1
InChIInChI=1S/C8H8Cl2O/c9-7-3-1-2-6(5-11)8(10)4-7/h1-2,4,11H,3,5H2
InChIKeyDXQDJWXSJARNRL-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol?
The IUPAC name of (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol (CID 143058593) is (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol.
What is the SMILES notation for (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol?
The canonical SMILES for (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol is OCC1=C(Cl)C=C(Cl)CC=C1.
What is the InChIKey of (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol?
The InChIKey is DXQDJWXSJARNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O/c9-7-3-1-2-6(5-11)8(10)4-7/h1-2,4,11H,3,5H2.
What are the key properties of (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol?
(2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol has a molecular weight of 191.06 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorocyclohepta-1,3,6-trien-1-yl)methanol is sourced from PubChem (CID 143058593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).