ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate

C12H13ClO3 — CID 141272617

IUPACethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CC(Cl)Oc2ccccc21
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-7-11(13)16-10-6-4-3-5-8(9)10/h3-6,9,11H,2,7H2,1H3
InChIKeyOZDFYFVFMMLGPA-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.68
Rot. Bonds2

About ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 141272617) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID141272617
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CC(Cl)Oc2ccccc21
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-7-11(13)16-10-6-4-3-5-8(9)10/h3-6,9,11H,2,7H2,1H3
InChIKeyOZDFYFVFMMLGPA-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate (CID 141272617) is ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CC(Cl)Oc2ccccc21.
What is the InChIKey of ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is OZDFYFVFMMLGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-15-12(14)9-7-11(13)16-10-6-4-3-5-8(9)10/h3-6,9,11H,2,7H2,1H3.
What are the key properties of ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 141272617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).