3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol

C10H11ClO2 — CID 54074805

IUPAC3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(C)c(O)c(=CCl)c(C)c1O
InChIInChI=1S/C10H11ClO2/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h4,12-13H,1H2,2-3H3
InChIKeyMIXWTLAPMXKXJB-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.10
Rot. Bonds

About 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol

3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol (PubChem CID 54074805) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol.

Molecular Properties

Compound Name3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol
PubChem CID54074805
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(C)c(O)c(=CCl)c(C)c1O
InChIInChI=1S/C10H11ClO2/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h4,12-13H,1H2,2-3H3
InChIKeyMIXWTLAPMXKXJB-UHFFFAOYSA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
CID 54305950
6-(Chloromethylidene)-2-methyl-3-methylidenecyclohexa-1,4-diene-1,4-diol
CID 91005922
6-(Chloromethylidene)-2-methoxy-5-methyl-3-methylidenecyclohexa-1,4-diene-1,4-diol
CID 91046162
2-Chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
CID 123880194

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol?
The IUPAC name of 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol (CID 54074805) is 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol.
What is the SMILES notation for 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol?
The canonical SMILES for 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol is C=c1c(C)c(O)c(=CCl)c(C)c1O.
What is the InChIKey of 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol?
The InChIKey is MIXWTLAPMXKXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h4,12-13H,1H2,2-3H3.
What are the key properties of 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol?
3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol has a molecular weight of 198.65 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylidene)-2,5-dimethyl-6-methylidenecyclohexa-1,4-diene-1,4-diol is sourced from PubChem (CID 54074805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).