ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate

C16H13F3N2O5 — CID 11014105

IUPACethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H13F3N2O5/c1-3-26-16(23)7-5-20(9-4-8(9)17)13-6(2)11(18)12(19)14(21(24)25)10(13)15(7)22/h5,8-9H,3-4H2,1-2H3/t8-,9+/m0/s1
InChIKeyQQETUOAIVBXRCO-DTWKUNHWSA-N
MW370.28 g/mol
LogP2.96
Rot. Bonds4

About ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate

ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 11014105) has the molecular formula C16H13F3N2O5 and a molecular weight of 370.28 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID11014105
Molecular FormulaC16H13F3N2O5
Molecular Weight370.28 g/mol
Exact Mass370.08
IUPAC Nameethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H13F3N2O5/c1-3-26-16(23)7-5-20(9-4-8(9)17)13-6(2)11(18)12(19)14(21(24)25)10(13)15(7)22/h5,8-9H,3-4H2,1-2H3/t8-,9+/m0/s1
InChIKeyQQETUOAIVBXRCO-DTWKUNHWSA-N
XLogP2.96
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate (CID 11014105) is ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is QQETUOAIVBXRCO-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H13F3N2O5/c1-3-26-16(23)7-5-20(9-4-8(9)17)13-6(2)11(18)12(19)14(21(24)25)10(13)15(7)22/h5,8-9H,3-4H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 370.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11014105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).