4-chloro-7-methyl-2-oxochromene-3-carbaldehyde

C11H7ClO3 — CID 15372644

IUPAC4-chloro-7-methyl-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(Cl)c(C=O)c(=O)oc2c1
InChIInChI=1S/C11H7ClO3/c1-6-2-3-7-9(4-6)15-11(14)8(5-13)10(7)12/h2-5H,1H3
InChIKeyBASIRKVSPKSSLI-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.57
Rot. Bonds1

About 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde

4-chloro-7-methyl-2-oxochromene-3-carbaldehyde (PubChem CID 15372644) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-7-methyl-2-oxochromene-3-carbaldehyde
PubChem CID15372644
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name4-chloro-7-methyl-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(Cl)c(C=O)c(=O)oc2c1
InChIInChI=1S/C11H7ClO3/c1-6-2-3-7-9(4-6)15-11(14)8(5-13)10(7)12/h2-5H,1H3
InChIKeyBASIRKVSPKSSLI-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde?
The IUPAC name of 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde (CID 15372644) is 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde is Cc1ccc2c(Cl)c(C=O)c(=O)oc2c1.
What is the InChIKey of 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde?
The InChIKey is BASIRKVSPKSSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3/c1-6-2-3-7-9(4-6)15-11(14)8(5-13)10(7)12/h2-5H,1H3.
What are the key properties of 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde?
4-chloro-7-methyl-2-oxochromene-3-carbaldehyde has a molecular weight of 222.63 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methyl-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 15372644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).