2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene

C9H11ClO — CID 155351068

IUPAC2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=C(CCl)C=CC1OC
InChIInChI=1S/C9H11ClO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5,9H,1,6H2,2H3
InChIKeyFYHFWLOVAJNFTM-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.29
Rot. Bonds2

About 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene

2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene (PubChem CID 155351068) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene
PubChem CID155351068
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=C(CCl)C=CC1OC
InChIInChI=1S/C9H11ClO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5,9H,1,6H2,2H3
InChIKeyFYHFWLOVAJNFTM-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene?
The IUPAC name of 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene (CID 155351068) is 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene is C=C1C=C(CCl)C=CC1OC.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene?
The InChIKey is FYHFWLOVAJNFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5,9H,1,6H2,2H3.
What are the key properties of 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene?
2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene has a molecular weight of 170.64 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 155351068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).