ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate

C14H18N2O2 — CID 132523099

IUPACethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN(C)c2cc(C)ccc21
InChIInChI=1S/C14H18N2O2/c1-5-18-14(17)13-10(3)15-16(4)12-8-9(2)6-7-11(12)13/h6-8,13H,5H2,1-4H3
InChIKeyCOTJEJVPBYREKQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.47
Rot. Bonds2

About ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate

ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate (PubChem CID 132523099) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate
PubChem CID132523099
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN(C)c2cc(C)ccc21
InChIInChI=1S/C14H18N2O2/c1-5-18-14(17)13-10(3)15-16(4)12-8-9(2)6-7-11(12)13/h6-8,13H,5H2,1-4H3
InChIKeyCOTJEJVPBYREKQ-UHFFFAOYSA-N
XLogP2.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate?
The IUPAC name of ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate (CID 132523099) is ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate.
What is the SMILES notation for ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate?
The canonical SMILES for ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate is CCOC(=O)C1C(C)=NN(C)c2cc(C)ccc21.
What is the InChIKey of ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate?
The InChIKey is COTJEJVPBYREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-18-14(17)13-10(3)15-16(4)12-8-9(2)6-7-11(12)13/h6-8,13H,5H2,1-4H3.
What are the key properties of ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate?
ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,7-trimethyl-4H-cinnoline-4-carboxylate is sourced from PubChem (CID 132523099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).