5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

C9H11ClO3 — CID 140580501

IUPAC5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(Cl)OC
InChIInChI=1S/C9H11ClO3/c1-12-8-4-3-7(6-11)5-9(8,10)13-2/h3-4,6H,5H2,1-2H3
InChIKeyLCQDUMHHESRABA-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.63
Rot. Bonds3

About 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 140580501) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID140580501
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(Cl)OC
InChIInChI=1S/C9H11ClO3/c1-12-8-4-3-7(6-11)5-9(8,10)13-2/h3-4,6H,5H2,1-2H3
InChIKeyLCQDUMHHESRABA-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 140580501) is 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC=C(C=O)CC1(Cl)OC.
What is the InChIKey of 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LCQDUMHHESRABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-12-8-4-3-7(6-11)5-9(8,10)13-2/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 202.64 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 140580501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).