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

C19H18N4O5 — CID 6447414

IUPAC[1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
SMILESCCn1c(=O)c(/C=C/c2ncc([N+](=O)[O-])n2C)c(OC(C)=O)c2ccccc21
InChIInChI=1S/C19H18N4O5/c1-4-22-15-8-6-5-7-13(15)18(28-12(2)24)14(19(22)25)9-10-16-20-11-17(21(16)3)23(26)27/h5-11H,4H2,1-3H3/b10-9+
InChIKeyHNKYVUHRFQDMBL-MDZDMXLPSA-N
MW382.38 g/mol
LogP2.76
Rot. Bonds5

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

[1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate (PubChem CID 6447414) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate.

Molecular Properties

Compound Name[1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
PubChem CID6447414
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name[1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
SMILESCCn1c(=O)c(/C=C/c2ncc([N+](=O)[O-])n2C)c(OC(C)=O)c2ccccc21
InChIInChI=1S/C19H18N4O5/c1-4-22-15-8-6-5-7-13(15)18(28-12(2)24)14(19(22)25)9-10-16-20-11-17(21(16)3)23(26)27/h5-11H,4H2,1-3H3/b10-9+
InChIKeyHNKYVUHRFQDMBL-MDZDMXLPSA-N
XLogP2.76
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.76
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The IUPAC name of [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate (CID 6447414) is [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate.
What is the SMILES notation for [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The canonical SMILES for [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate is CCn1c(=O)c(/C=C/c2ncc([N+](=O)[O-])n2C)c(OC(C)=O)c2ccccc21.
What is the InChIKey of [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
The InChIKey is HNKYVUHRFQDMBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-4-22-15-8-6-5-7-13(15)18(28-12(2)24)14(19(22)25)9-10-16-20-11-17(21(16)3)23(26)27/h5-11H,4H2,1-3H3/b10-9+.
What are the key properties of [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate?
[1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate has a molecular weight of 382.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate is sourced from PubChem (CID 6447414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).