ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate

C12H12BrClO4 — CID 67080498

IUPACethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C12H12BrClO4/c1-2-17-12(16)6-3-4-18-11-7(6)5-8(14)10(15)9(11)13/h5-6,15H,2-4H2,1H3
InChIKeyNMQGTDSCTHZJJY-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.24
Rot. Bonds2

About ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080498) has the molecular formula C12H12BrClO4 and a molecular weight of 335.58 g/mol. Its IUPAC name is ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080498
Molecular FormulaC12H12BrClO4
Molecular Weight335.58 g/mol
Exact Mass333.96
IUPAC Nameethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1CCOc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C12H12BrClO4/c1-2-17-12(16)6-3-4-18-11-7(6)5-8(14)10(15)9(11)13/h5-6,15H,2-4H2,1H3
InChIKeyNMQGTDSCTHZJJY-UHFFFAOYSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080498) is ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2c1cc(Cl)c(O)c2Br.
What is the InChIKey of ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is NMQGTDSCTHZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO4/c1-2-17-12(16)6-3-4-18-11-7(6)5-8(14)10(15)9(11)13/h5-6,15H,2-4H2,1H3.
What are the key properties of ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate?
ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 335.58 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).