6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde

C12H9ClO3 — CID 139223601

IUPAC6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
SMILESCc1c(Cl)cc2c(=O)c(C=O)coc2c1C
InChIInChI=1S/C12H9ClO3/c1-6-7(2)12-9(3-10(6)13)11(15)8(4-14)5-16-12/h3-5H,1-2H3
InChIKeyQYRLDUCAPYGXFE-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.88
Rot. Bonds1

About 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde

6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde (PubChem CID 139223601) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
PubChem CID139223601
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
SMILESCc1c(Cl)cc2c(=O)c(C=O)coc2c1C
InChIInChI=1S/C12H9ClO3/c1-6-7(2)12-9(3-10(6)13)11(15)8(4-14)5-16-12/h3-5H,1-2H3
InChIKeyQYRLDUCAPYGXFE-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-7,8-dimethyl-4-oxochromene-3-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

6,7-dichloro-4-oxochromene-3-carbaldehyde
CID 57352082
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
CID 139223326
8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 139223725
6,8-difluoro-4-oxochromene-3-carbaldehyde
CID 83396955
7-methoxy-8-methyl-4-oxochromene-3-carbaldehyde
CID 82027198
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
CID 139223600
8-bromo-6-fluoro-4-oxochromene-3-carbaldehyde
CID 30034673
6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
CID 39095532
6-fluoro-4-oxobenzo[h]chromene-3-carbaldehyde
CID 146273634
6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde
CID 82027209
6-chloro-4-oxo-8-(pyrimidin-2-ylsulfanylmethyl)chromene-3-carbaldehyde
CID 2363728
7-chloro-1-benzofuran-3-carbaldehyde
CID 82408697

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde?
The IUPAC name of 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde (CID 139223601) is 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde is Cc1c(Cl)cc2c(=O)c(C=O)coc2c1C.
What is the InChIKey of 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde?
The InChIKey is QYRLDUCAPYGXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-6-7(2)12-9(3-10(6)13)11(15)8(4-14)5-16-12/h3-5H,1-2H3.
What are the key properties of 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde?
6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde has a molecular weight of 236.65 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 139223601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).