ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

C18H16Cl2N4O6 — CID 118714072

IUPACethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C18H16Cl2N4O6/c1-2-30-18(27)13-7-23(16-12(17(13)26)3-10(19)4-14(16)20)6-11(25)5-22-8-15(21-9-22)24(28)29/h3-4,7-9,11,25H,2,5-6H2,1H3
InChIKeyFLIWFNWJYREHIA-UHFFFAOYSA-N
MW455.25 g/mol
LogP2.65
Rot. Bonds7

About ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714072) has the molecular formula C18H16Cl2N4O6 and a molecular weight of 455.25 g/mol. Its IUPAC name is ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714072
Molecular FormulaC18H16Cl2N4O6
Molecular Weight455.25 g/mol
Exact Mass454.04
IUPAC Nameethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C18H16Cl2N4O6/c1-2-30-18(27)13-7-23(16-12(17(13)26)3-10(19)4-14(16)20)6-11(25)5-22-8-15(21-9-22)24(28)29/h3-4,7-9,11,25H,2,5-6H2,1H3
InChIKeyFLIWFNWJYREHIA-UHFFFAOYSA-N
XLogP2.65
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714072) is ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FLIWFNWJYREHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O6/c1-2-30-18(27)13-7-23(16-12(17(13)26)3-10(19)4-14(16)20)6-11(25)5-22-8-15(21-9-22)24(28)29/h3-4,7-9,11,25H,2,5-6H2,1H3.
What are the key properties of ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 455.25 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).