ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate

C15H12F2N2O5 — CID 139840412

IUPACethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C15H12F2N2O5/c1-2-24-15(21)9-6-18(7-3-4-7)13-8(14(9)20)5-10(19(22)23)11(16)12(13)17/h5-7H,2-4H2,1H3
InChIKeyIPEJBTQRAZJEMV-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.70
Rot. Bonds4

About ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 139840412) has the molecular formula C15H12F2N2O5 and a molecular weight of 338.27 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID139840412
Molecular FormulaC15H12F2N2O5
Molecular Weight338.27 g/mol
Exact Mass338.07
IUPAC Nameethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C15H12F2N2O5/c1-2-24-15(21)9-6-18(7-3-4-7)13-8(14(9)20)5-10(19(22)23)11(16)12(13)17/h5-7H,2-4H2,1H3
InChIKeyIPEJBTQRAZJEMV-UHFFFAOYSA-N
XLogP2.70
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.70
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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Related Compounds

ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
CID 11740315
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164
ethyl 7-(3-acetamido-2-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 54417815
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate (CID 139840412) is ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(F)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is IPEJBTQRAZJEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O5/c1-2-24-15(21)9-6-18(7-3-4-7)13-8(14(9)20)5-10(19(22)23)11(16)12(13)17/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 338.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139840412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).