8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid

C13H8ClF2NO3 — CID 54337576

IUPAC8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(F)c(F)c(Cl)c2n1C1CC1
InChIInChI=1S/C13H8ClF2NO3/c14-10-11(16)7(15)3-6-9(18)4-8(13(19)20)17(12(6)10)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyTWPAEIZOAQNNIZ-UHFFFAOYSA-N
MW299.66 g/mol
LogP2.97
Rot. Bonds2

About 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid

8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid (PubChem CID 54337576) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
PubChem CID54337576
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(F)c(F)c(Cl)c2n1C1CC1
InChIInChI=1S/C13H8ClF2NO3/c14-10-11(16)7(15)3-6-9(18)4-8(13(19)20)17(12(6)10)5-1-2-5/h3-5H,1-2H2,(H,19,20)
InChIKeyTWPAEIZOAQNNIZ-UHFFFAOYSA-N
XLogP2.97
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82244422
10-cyclopropyl-5-fluoro-4-methyl-2,7-dioxo-1,3-dihydropyrido[2,3-f]quinoxaline-9-carboxylic acid
CID 154707108
tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
CID 11440606
1-cyclopropyl-8-morpholin-4-yl-4-oxoquinoline-2-carboxylic acid
CID 82239950
6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid
CID 67878612
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
1-(cyclopropylmethyl)-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
CID 82248878
ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 19081780
2-(1-cyclopropyl-8-fluoro-4-oxoquinolin-2-yl)acetic acid
CID 82246114
3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82240235
1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-6,8-difluoro-2-methylquinolin-4-one
CID 14969597
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid (CID 54337576) is 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(F)c(F)c(Cl)c2n1C1CC1.
What is the InChIKey of 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid?
The InChIKey is TWPAEIZOAQNNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-10-11(16)7(15)3-6-9(18)4-8(13(19)20)17(12(6)10)5-1-2-5/h3-5H,1-2H2,(H,19,20).
What are the key properties of 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid?
8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid has a molecular weight of 299.66 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 54337576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).