prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

C17H12F4N2O6 — CID 139603809

IUPACprop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C17H12F4N2O6/c1-2-5-28-16(25)8-6-22(7-3-4-7)13-9(14(8)24)12(23(26)27)10(18)11(19)15(13)29-17(20)21/h2,6-7,17H,1,3-5H2
InChIKeyKHZAXGSOTHZRNR-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.47
Rot. Bonds7

About prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 139603809) has the molecular formula C17H12F4N2O6 and a molecular weight of 416.28 g/mol. Its IUPAC name is prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID139603809
Molecular FormulaC17H12F4N2O6
Molecular Weight416.28 g/mol
Exact Mass416.06
IUPAC Nameprop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C17H12F4N2O6/c1-2-5-28-16(25)8-6-22(7-3-4-7)13-9(14(8)24)12(23(26)27)10(18)11(19)15(13)29-17(20)21/h2,6-7,17H,1,3-5H2
InChIKeyKHZAXGSOTHZRNR-UHFFFAOYSA-N
XLogP3.47
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23364523
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 10647617
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
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
CID 139620093
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (CID 139603809) is prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is C=CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is KHZAXGSOTHZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O6/c1-2-5-28-16(25)8-6-22(7-3-4-7)13-9(14(8)24)12(23(26)27)10(18)11(19)15(13)29-17(20)21/h2,6-7,17H,1,3-5H2.
What are the key properties of prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139603809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).