ethyl 4-aminocinnoline-3-carboxylate

C11H11N3O2 — CID 10512942

IUPACethyl 4-aminocinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12)7-5-3-4-6-8(7)13-14-10/h3-6H,2H2,1H3,(H2,12,13)
InChIKeyBSIMVLXKNFOEQR-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.39
Rot. Bonds2

About ethyl 4-aminocinnoline-3-carboxylate

ethyl 4-aminocinnoline-3-carboxylate (PubChem CID 10512942) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl 4-aminocinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-aminocinnoline-3-carboxylate
PubChem CID10512942
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl 4-aminocinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12)7-5-3-4-6-8(7)13-14-10/h3-6H,2H2,1H3,(H2,12,13)
InChIKeyBSIMVLXKNFOEQR-UHFFFAOYSA-N
XLogP1.39
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-aminocinnoline-3-carboxylate?
The IUPAC name of ethyl 4-aminocinnoline-3-carboxylate (CID 10512942) is ethyl 4-aminocinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-aminocinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-aminocinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1N.
What is the InChIKey of ethyl 4-aminocinnoline-3-carboxylate?
The InChIKey is BSIMVLXKNFOEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(12)7-5-3-4-6-8(7)13-14-10/h3-6H,2H2,1H3,(H2,12,13).
What are the key properties of ethyl 4-aminocinnoline-3-carboxylate?
ethyl 4-aminocinnoline-3-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-aminocinnoline-3-carboxylate is sourced from PubChem (CID 10512942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).