1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride

C11H11ClFNO6 — CID 141007420

IUPAC1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride
SMILESCOc1cccc2c1N(F)C(C(=O)O)C(=O)C2=O.Cl.O
InChIInChI=1S/C11H8FNO5.ClH.H2O/c1-18-6-4-2-3-5-7(6)13(12)8(11(16)17)10(15)9(5)14;;/h2-4,8H,1H3,(H,16,17);1H;1H2
InChIKeyVJMWECZSAMTECC-UHFFFAOYSA-N
MW307.66 g/mol
LogP0.20
Rot. Bonds2

About 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride

1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride (PubChem CID 141007420) has the molecular formula C11H11ClFNO6 and a molecular weight of 307.66 g/mol. Its IUPAC name is 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride
PubChem CID141007420
Molecular FormulaC11H11ClFNO6
Molecular Weight307.66 g/mol
Exact Mass307.03
IUPAC Name1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride
SMILESCOc1cccc2c1N(F)C(C(=O)O)C(=O)C2=O.Cl.O
InChIInChI=1S/C11H8FNO5.ClH.H2O/c1-18-6-4-2-3-5-7(6)13(12)8(11(16)17)10(15)9(5)14;;/h2-4,8H,1H3,(H,16,17);1H;1H2
InChIKeyVJMWECZSAMTECC-UHFFFAOYSA-N
XLogP0.20
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrochloride
CID 141007422
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
3-(2-methoxyphenyl)benzoic acid
CID 2759547
1-(3,4-difluorobenzoyl)-8-methoxy-2,3-dihydroquinolin-4-one
CID 110406834
1-(adamantane-1-carbonyl)-8-methoxy-2,3-dihydroquinolin-4-one
CID 110635370
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
6-(benzenesulfonyl)-7-methoxybenzo[c][1,2]benzothiazine 5,5-dioxide
CID 3719228
(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
CID 135372257
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
CID 130744618
3-hydroxy-5-(2-methoxyphenyl)benzoic acid
CID 53225397

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride?
The IUPAC name of 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride (CID 141007420) is 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride.
What is the SMILES notation for 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride?
The canonical SMILES for 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride is COc1cccc2c1N(F)C(C(=O)O)C(=O)C2=O.Cl.O.
What is the InChIKey of 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride?
The InChIKey is VJMWECZSAMTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO5.ClH.H2O/c1-18-6-4-2-3-5-7(6)13(12)8(11(16)17)10(15)9(5)14;;/h2-4,8H,1H3,(H,16,17);1H;1H2.
What are the key properties of 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride?
1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride has a molecular weight of 307.66 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-8-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 141007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).