[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate

C18H16N4O5 — CID 6447413

IUPAC[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
SMILESCC(=O)Oc1c(/C=C/c2ncc([N+](=O)[O-])n2C)c(=O)n(C)c2ccccc12
InChIInChI=1S/C18H16N4O5/c1-11(23)27-17-12-6-4-5-7-14(12)20(2)18(24)13(17)8-9-15-19-10-16(21(15)3)22(25)26/h4-10H,1-3H3/b9-8+
InChIKeyAEUFUTVPZXRTOF-CMDGGOBGSA-N
MW368.35 g/mol
LogP2.28
Rot. Bonds4

About [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate

[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate (PubChem CID 6447413) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate.

Molecular Properties

Compound Name[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
PubChem CID6447413
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
SMILESCC(=O)Oc1c(/C=C/c2ncc([N+](=O)[O-])n2C)c(=O)n(C)c2ccccc12
InChIInChI=1S/C18H16N4O5/c1-11(23)27-17-12-6-4-5-7-14(12)20(2)18(24)13(17)8-9-15-19-10-16(21(15)3)22(25)26/h4-10H,1-3H3/b9-8+
InChIKeyAEUFUTVPZXRTOF-CMDGGOBGSA-N
XLogP2.28
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The IUPAC name of [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate (CID 6447413) is [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate.
What is the SMILES notation for [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The canonical SMILES for [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate is CC(=O)Oc1c(/C=C/c2ncc([N+](=O)[O-])n2C)c(=O)n(C)c2ccccc12.
What is the InChIKey of [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The InChIKey is AEUFUTVPZXRTOF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-11(23)27-17-12-6-4-5-7-14(12)20(2)18(24)13(17)8-9-15-19-10-16(21(15)3)22(25)26/h4-10H,1-3H3/b9-8+.
What are the key properties of [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate has a molecular weight of 368.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate is sourced from PubChem (CID 6447413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).