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

C9H11ClO3 — CID 140580484

IUPAC4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1C=C(C=O)C=CC1(Cl)OC
InChIInChI=1S/C9H11ClO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-6,8H,1-2H3
InChIKeySMWBKMBOPAHVFO-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.28
Rot. Bonds3

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

4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 140580484) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID140580484
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1C=C(C=O)C=CC1(Cl)OC
InChIInChI=1S/C9H11ClO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-6,8H,1-2H3
InChIKeySMWBKMBOPAHVFO-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (CID 140580484) is 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is COC1C=C(C=O)C=CC1(Cl)OC.
What is the InChIKey of 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is SMWBKMBOPAHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-6,8H,1-2H3.
What are the key properties of 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 202.64 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 140580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).