ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate

C12H11IN2O3 — CID 53434791

IUPACethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c(C)cc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O3/c1-3-18-12(17)10-11(16)8-5-7(13)4-6(2)9(8)14-15-10/h4-5H,3H2,1-2H3,(H,14,16)
InChIKeyBWNHIJMICWRTAX-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.01
Rot. Bonds2

About ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate

ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate (PubChem CID 53434791) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate
PubChem CID53434791
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Nameethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c(C)cc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O3/c1-3-18-12(17)10-11(16)8-5-7(13)4-6(2)9(8)14-15-10/h4-5H,3H2,1-2H3,(H,14,16)
InChIKeyBWNHIJMICWRTAX-UHFFFAOYSA-N
XLogP2.01
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate?
The IUPAC name of ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate (CID 53434791) is ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate is CCOC(=O)c1n[nH]c2c(C)cc(I)cc2c1=O.
What is the InChIKey of ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate?
The InChIKey is BWNHIJMICWRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-3-18-12(17)10-11(16)8-5-7(13)4-6(2)9(8)14-15-10/h4-5H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate?
ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate has a molecular weight of 358.14 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate is sourced from PubChem (CID 53434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).