2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene

C8H11ClO — CID 21473371

IUPAC2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene
SMILESCOC1=C(Cl)C(C)=CCC1
InChIInChI=1S/C8H11ClO/c1-6-4-3-5-7(10-2)8(6)9/h4H,3,5H2,1-2H3
InChIKeyBQGBPBCMVMBTRZ-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.82
Rot. Bonds1

About 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene

2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene (PubChem CID 21473371) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene
PubChem CID21473371
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene
SMILESCOC1=C(Cl)C(C)=CCC1
InChIInChI=1S/C8H11ClO/c1-6-4-3-5-7(10-2)8(6)9/h4H,3,5H2,1-2H3
InChIKeyBQGBPBCMVMBTRZ-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene (CID 21473371) is 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene is COC1=C(Cl)C(C)=CCC1.
What is the InChIKey of 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene?
The InChIKey is BQGBPBCMVMBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6-4-3-5-7(10-2)8(6)9/h4H,3,5H2,1-2H3.
What are the key properties of 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene?
2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 21473371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).