acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate

C14H16N2O5 — CID 43834891

IUPACacetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate
SMILESCC(=O)O.[H]/N=c1/c(C(=O)OCC)cc2ccccc2n1O
InChIInChI=1S/C12H12N2O3.C2H4O2/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13;1-2(3)4/h3-7,13,16H,2H2,1H3;1H3,(H,3,4)/b13-11-;
InChIKeyWIVCNJGQUJDBHC-KEHAOADBSA-N
MW292.29 g/mol
LogP1.63
Rot. Bonds2

About acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate

acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate (PubChem CID 43834891) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate
PubChem CID43834891
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameacetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate
SMILESCC(=O)O.[H]/N=c1/c(C(=O)OCC)cc2ccccc2n1O
InChIInChI=1S/C12H12N2O3.C2H4O2/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13;1-2(3)4/h3-7,13,16H,2H2,1H3;1H3,(H,3,4)/b13-11-;
InChIKeyWIVCNJGQUJDBHC-KEHAOADBSA-N
XLogP1.63
TPSA112.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate?
The IUPAC name of acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate (CID 43834891) is acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate.
What is the SMILES notation for acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate?
The canonical SMILES for acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate is CC(=O)O.[H]/N=c1/c(C(=O)OCC)cc2ccccc2n1O.
What is the InChIKey of acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate?
The InChIKey is WIVCNJGQUJDBHC-KEHAOADBSA-N. The full InChI is InChI=1S/C12H12N2O3.C2H4O2/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)14(16)11(9)13;1-2(3)4/h3-7,13,16H,2H2,1H3;1H3,(H,3,4)/b13-11-;.
What are the key properties of acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate?
acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 1-hydroxy-2-iminoquinoline-3-carboxylate is sourced from PubChem (CID 43834891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).