ethyl 7-chlorocinnoline-3-carboxylate

C11H9ClN2O2 — CID 21432709

IUPACethyl 7-chlorocinnoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-5-7-3-4-8(12)6-9(7)13-14-10/h3-6H,2H2,1H3
InChIKeyPHDNOFTVHXOAJB-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.46
Rot. Bonds2

About ethyl 7-chlorocinnoline-3-carboxylate

ethyl 7-chlorocinnoline-3-carboxylate (PubChem CID 21432709) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is ethyl 7-chlorocinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chlorocinnoline-3-carboxylate
PubChem CID21432709
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Nameethyl 7-chlorocinnoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)cc2nn1
InChIInChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-5-7-3-4-8(12)6-9(7)13-14-10/h3-6H,2H2,1H3
InChIKeyPHDNOFTVHXOAJB-UHFFFAOYSA-N
XLogP2.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chlorocinnoline-3-carboxylate?
The IUPAC name of ethyl 7-chlorocinnoline-3-carboxylate (CID 21432709) is ethyl 7-chlorocinnoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chlorocinnoline-3-carboxylate?
The canonical SMILES for ethyl 7-chlorocinnoline-3-carboxylate is CCOC(=O)c1cc2ccc(Cl)cc2nn1.
What is the InChIKey of ethyl 7-chlorocinnoline-3-carboxylate?
The InChIKey is PHDNOFTVHXOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-5-7-3-4-8(12)6-9(7)13-14-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-chlorocinnoline-3-carboxylate?
ethyl 7-chlorocinnoline-3-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chlorocinnoline-3-carboxylate is sourced from PubChem (CID 21432709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).