7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid

C15H9ClFN3O5 — CID 10406553

IUPAC7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN3O5/c1-18-5-12(13(6-18)20(24)25)19-4-8(15(22)23)14(21)7-2-10(17)9(16)3-11(7)19/h2-6H,1H3,(H,22,23)
InChIKeyJCUMYJSOFFTEFS-UHFFFAOYSA-N
MW365.70 g/mol
LogP2.73
Rot. Bonds3

About 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid

7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 10406553) has the molecular formula C15H9ClFN3O5 and a molecular weight of 365.70 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID10406553
Molecular FormulaC15H9ClFN3O5
Molecular Weight365.70 g/mol
Exact Mass365.02
IUPAC Name7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN3O5/c1-18-5-12(13(6-18)20(24)25)19-4-8(15(22)23)14(21)7-2-10(17)9(16)3-11(7)19/h2-6H,1H3,(H,22,23)
InChIKeyJCUMYJSOFFTEFS-UHFFFAOYSA-N
XLogP2.73
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10365327
6,7-difluoro-1-(4-fluoro-3-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
CID 19090517
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
CID 139640784
ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
CID 10340567
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 54792404

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 10406553) is 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid is Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)c([N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JCUMYJSOFFTEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O5/c1-18-5-12(13(6-18)20(24)25)19-4-8(15(22)23)14(21)7-2-10(17)9(16)3-11(7)19/h2-6H,1H3,(H,22,23).
What are the key properties of 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid?
7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 365.70 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).