chloro(cyclohexa-1,3-dien-1-yloxy)methanol

C7H9ClO2 — CID 153108261

IUPACchloro(cyclohexa-1,3-dien-1-yloxy)methanol
SMILESOC(Cl)OC1=CC=CCC1
InChIInChI=1S/C7H9ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7,9H,3,5H2
InChIKeyVSKMSSHAVXMSHV-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.75
Rot. Bonds2

About chloro(cyclohexa-1,3-dien-1-yloxy)methanol

chloro(cyclohexa-1,3-dien-1-yloxy)methanol (PubChem CID 153108261) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is chloro(cyclohexa-1,3-dien-1-yloxy)methanol.

Molecular Properties

Compound Namechloro(cyclohexa-1,3-dien-1-yloxy)methanol
PubChem CID153108261
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Namechloro(cyclohexa-1,3-dien-1-yloxy)methanol
SMILESOC(Cl)OC1=CC=CCC1
InChIInChI=1S/C7H9ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7,9H,3,5H2
InChIKeyVSKMSSHAVXMSHV-UHFFFAOYSA-N
XLogP1.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,3-Dichlorocyclohexa-1,3-dien-1-yl)oxymethanol
CID 66837039
4-(Hydroxymethoxy)cyclohexa-1,3-dien-1-ol
CID 134240809
Cyclohexa-1,3-dien-1-yloxymethanediol
CID 161343232
Chloro(cyclohexa-1,5-dien-1-yloxy)methanol
CID 169640480

Frequently Asked Questions

What is the IUPAC name of chloro(cyclohexa-1,3-dien-1-yloxy)methanol?
The IUPAC name of chloro(cyclohexa-1,3-dien-1-yloxy)methanol (CID 153108261) is chloro(cyclohexa-1,3-dien-1-yloxy)methanol.
What is the SMILES notation for chloro(cyclohexa-1,3-dien-1-yloxy)methanol?
The canonical SMILES for chloro(cyclohexa-1,3-dien-1-yloxy)methanol is OC(Cl)OC1=CC=CCC1.
What is the InChIKey of chloro(cyclohexa-1,3-dien-1-yloxy)methanol?
The InChIKey is VSKMSSHAVXMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7,9H,3,5H2.
What are the key properties of chloro(cyclohexa-1,3-dien-1-yloxy)methanol?
chloro(cyclohexa-1,3-dien-1-yloxy)methanol has a molecular weight of 160.60 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(cyclohexa-1,3-dien-1-yloxy)methanol is sourced from PubChem (CID 153108261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).