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

C9H11ClO3 — CID 143712862

IUPAC2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)=C(Cl)CC1OC
InChIInChI=1S/C9H11ClO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3,5,9H,4H2,1-2H3
InChIKeyCCDSIBBSMQDLFE-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.63
Rot. Bonds3

About 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde

2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 143712862) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID143712862
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)=C(Cl)CC1OC
InChIInChI=1S/C9H11ClO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3,5,9H,4H2,1-2H3
InChIKeyCCDSIBBSMQDLFE-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'}

Analyze 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 89275415
1,2,4,5-tetramethoxycyclohexa-1,3-diene
CID 149114615
4,5-dimethoxy-1-propylcyclohexa-1,3-diene
CID 142112268
(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 98116720
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydroinden-1-one
CID 141276369
4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 162601766
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
2,6-dimethoxy-1,4-dimethylcyclohexa-1,3-diene
CID 91438188
2-hydroxy-3-methoxy-5-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)benzaldehyde
CID 126763437
N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide
CID 138511657
(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
CID 143236581
1-methoxy-2,3-dihydro-1H-indene-4-carbaldehyde
CID 88980430

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde (CID 143712862) is 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is COC1=CC(C=O)=C(Cl)CC1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is CCDSIBBSMQDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3,5,9H,4H2,1-2H3.
What are the key properties of 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde?
2-chloro-4,5-dimethoxycyclohexa-1,5-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 2-chloro-4,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 143712862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).