ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate

C11H14N2O3 — CID 91811780

IUPACethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate
SMILESCCOC(=O)C1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)6-10(14)13-12-9/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyOOXVYMYBLOYOON-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.44
Rot. Bonds2

About ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate

ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate (PubChem CID 91811780) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate
PubChem CID91811780
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate
SMILESCCOC(=O)C1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)6-10(14)13-12-9/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyOOXVYMYBLOYOON-UHFFFAOYSA-N
XLogP0.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (5S)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 86330706
N-[(4-fluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide
CID 172885113
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylate
CID 15284090
ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
CID 159146033
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
CID 156593567
ethyl 3-oxo-1,2,4,5,6,7-hexahydroindazole-5-carboxylate
CID 129009642
ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 70387565
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 11630562
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate?
The IUPAC name of ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate (CID 91811780) is ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate is CCOC(=O)C1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate?
The InChIKey is OOXVYMYBLOYOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)6-10(14)13-12-9/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate?
ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate is sourced from PubChem (CID 91811780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).