ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

C19H18Cl2N4O6 — CID 118714080

IUPACethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C19H18Cl2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3
InChIKeyCMAOUCYIMBFWDO-UHFFFAOYSA-N
MW469.28 g/mol
LogP2.96
Rot. Bonds7

About ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714080) has the molecular formula C19H18Cl2N4O6 and a molecular weight of 469.28 g/mol. Its IUPAC name is ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714080
Molecular FormulaC19H18Cl2N4O6
Molecular Weight469.28 g/mol
Exact Mass468.06
IUPAC Nameethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C19H18Cl2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3
InChIKeyCMAOUCYIMBFWDO-UHFFFAOYSA-N
XLogP2.96
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 52.96
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'}

Analyze ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

CID 122186175
CID 122186175
CID 118714067
CID 118714067
CID 118714068
CID 118714068
CID 118714069
CID 118714069
CID 118714070
CID 118714070
CID 118714071
CID 118714071
CID 118714072
CID 118714072
CID 118714073
CID 118714073
CID 118714075
CID 118714075
CID 118714076
CID 118714076
CID 118714077
CID 118714077
CID 118714078
CID 118714078

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714080) is ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is CMAOUCYIMBFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3.
What are the key properties of ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 469.28 g/mol, XLogP of 2.96, 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-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).