ethyl 2-imino-1-oxidoquinoline-3-carboxylate

C12H11N2O3- — CID 66575559

IUPACethyl 2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OCC)cc2ccccc2n1[O-]
InChIInChI=1S/C12H11N2O3/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13/h3-7,13H,2H2,1H3/q-1/b13-11-
InChIKeyWVUVLARYRIAOLR-QBFSEMIESA-N
MW231.23 g/mol
LogP1.64
Rot. Bonds2

About ethyl 2-imino-1-oxidoquinoline-3-carboxylate

ethyl 2-imino-1-oxidoquinoline-3-carboxylate (PubChem CID 66575559) has the molecular formula C12H11N2O3- and a molecular weight of 231.23 g/mol. Its IUPAC name is ethyl 2-imino-1-oxidoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-1-oxidoquinoline-3-carboxylate
PubChem CID66575559
Molecular FormulaC12H11N2O3-
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Nameethyl 2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OCC)cc2ccccc2n1[O-]
InChIInChI=1S/C12H11N2O3/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13/h3-7,13H,2H2,1H3/q-1/b13-11-
InChIKeyWVUVLARYRIAOLR-QBFSEMIESA-N
XLogP1.64
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-1-oxidoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-imino-1-oxidoquinoline-3-carboxylate (CID 66575559) is ethyl 2-imino-1-oxidoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-imino-1-oxidoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-imino-1-oxidoquinoline-3-carboxylate is [H]/N=c1/c(C(=O)OCC)cc2ccccc2n1[O-].
What is the InChIKey of ethyl 2-imino-1-oxidoquinoline-3-carboxylate?
The InChIKey is WVUVLARYRIAOLR-QBFSEMIESA-N. The full InChI is InChI=1S/C12H11N2O3/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13/h3-7,13H,2H2,1H3/q-1/b13-11-.
What are the key properties of ethyl 2-imino-1-oxidoquinoline-3-carboxylate?
ethyl 2-imino-1-oxidoquinoline-3-carboxylate has a molecular weight of 231.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-1-oxidoquinoline-3-carboxylate is sourced from PubChem (CID 66575559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).