methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate

C14H10ClFN2O5 — CID 11210002

IUPACmethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Cl)c(F)cc2c1=O
InChIInChI=1S/C14H10ClFN2O5/c1-23-14(20)8-5-17(6-2-3-6)11-7(13(8)19)4-9(16)10(15)12(11)18(21)22/h4-6H,2-3H2,1H3
InChIKeyFIXPARPJJLBBNB-UHFFFAOYSA-N
MW340.69 g/mol
LogP2.82
Rot. Bonds3

About methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate

methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 11210002) has the molecular formula C14H10ClFN2O5 and a molecular weight of 340.69 g/mol. Its IUPAC name is methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
PubChem CID11210002
Molecular FormulaC14H10ClFN2O5
Molecular Weight340.69 g/mol
Exact Mass340.03
IUPAC Namemethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Cl)c(F)cc2c1=O
InChIInChI=1S/C14H10ClFN2O5/c1-23-14(20)8-5-17(6-2-3-6)11-7(13(8)19)4-9(16)10(15)12(11)18(21)22/h4-6H,2-3H2,1H3
InChIKeyFIXPARPJJLBBNB-UHFFFAOYSA-N
XLogP2.82
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 52.82
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 methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate (CID 11210002) is methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Cl)c(F)cc2c1=O.
What is the InChIKey of methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is FIXPARPJJLBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O5/c1-23-14(20)8-5-17(6-2-3-6)11-7(13(8)19)4-9(16)10(15)12(11)18(21)22/h4-6H,2-3H2,1H3.
What are the key properties of methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 340.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11210002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).