7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

C19H13ClFN3O5 — CID 66561000

IUPAC7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3cccc(Cl)c3)c(F)cc2c1=O
InChIInChI=1S/C19H13ClFN3O5/c20-9-2-1-3-10(6-9)22-15-14(21)7-12-16(17(15)24(28)29)23(11-4-5-11)8-13(18(12)25)19(26)27/h1-3,6-8,11,22H,4-5H2,(H,26,27)
InChIKeyZOHBLFFRYUFNOJ-UHFFFAOYSA-N
MW417.78 g/mol
LogP4.48
Rot. Bonds5

About 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 66561000) has the molecular formula C19H13ClFN3O5 and a molecular weight of 417.78 g/mol. Its IUPAC name is 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID66561000
Molecular FormulaC19H13ClFN3O5
Molecular Weight417.78 g/mol
Exact Mass417.05
IUPAC Name7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3cccc(Cl)c3)c(F)cc2c1=O
InChIInChI=1S/C19H13ClFN3O5/c20-9-2-1-3-10(6-9)22-15-14(21)7-12-16(17(15)24(28)29)23(11-4-5-11)8-13(18(12)25)19(26)27/h1-3,6-8,11,22H,4-5H2,(H,26,27)
InChIKeyZOHBLFFRYUFNOJ-UHFFFAOYSA-N
XLogP4.48
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 54.48
H-Bond Donors ≤ 52
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 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (CID 66561000) is 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3cccc(Cl)c3)c(F)cc2c1=O.
What is the InChIKey of 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZOHBLFFRYUFNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O5/c20-9-2-1-3-10(6-9)22-15-14(21)7-12-16(17(15)24(28)29)23(11-4-5-11)8-13(18(12)25)19(26)27/h1-3,6-8,11,22H,4-5H2,(H,26,27).
What are the key properties of 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?
7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 417.78 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66561000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).