7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid

C14H11BrFNO3 — CID 70151029

IUPAC7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1c(F)c(C2(Br)CC2)cc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C14H11BrFNO3/c1-6-10-9(17-5-7(12(10)18)13(19)20)4-8(11(6)16)14(15)2-3-14/h4-5H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyMHGHPBIXNXRUSR-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.06
Rot. Bonds2

About 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid

7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70151029) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70151029
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1c(F)c(C2(Br)CC2)cc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C14H11BrFNO3/c1-6-10-9(17-5-7(12(10)18)13(19)20)4-8(11(6)16)14(15)2-3-14/h4-5H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyMHGHPBIXNXRUSR-UHFFFAOYSA-N
XLogP3.06
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid (CID 70151029) is 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid is Cc1c(F)c(C2(Br)CC2)cc2[nH]cc(C(=O)O)c(=O)c12.
What is the InChIKey of 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is MHGHPBIXNXRUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-6-10-9(17-5-7(12(10)18)13(19)20)4-8(11(6)16)14(15)2-3-14/h4-5H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 340.15 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).