(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid

C10H8FNO4 — CID 99984242

IUPAC(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=N/O)c2cc(F)ccc2O1
InChIInChI=1S/C10H8FNO4/c11-5-1-2-8-6(3-5)7(12-15)4-9(16-8)10(13)14/h1-3,9,15H,4H2,(H,13,14)/b12-7-/t9-/m0/s1
InChIKeyJPPKQZNVCIOJQR-PPLKPFPSSA-N
MW225.17 g/mol
LogP1.24
Rot. Bonds1

About (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid

(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 99984242) has the molecular formula C10H8FNO4 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
PubChem CID99984242
Molecular FormulaC10H8FNO4
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=N/O)c2cc(F)ccc2O1
InChIInChI=1S/C10H8FNO4/c11-5-1-2-8-6(3-5)7(12-15)4-9(16-8)10(13)14/h1-3,9,15H,4H2,(H,13,14)/b12-7-/t9-/m0/s1
InChIKeyJPPKQZNVCIOJQR-PPLKPFPSSA-N
XLogP1.24
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-fluoro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 10130516
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
[(E)-(6-fluoro-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]urea
CID 23660880
(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
CID 163279477
7-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 122235955
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462905
2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060840
4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 119027398
(2R)-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-2,3-dihydrochromene-2-carboxamide
CID 35339058
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;piperidine-1-carboxamide
CID 69467319
4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165466053

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid (CID 99984242) is (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid is O=C(O)[C@@H]1C/C(=N/O)c2cc(F)ccc2O1.
What is the InChIKey of (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is JPPKQZNVCIOJQR-PPLKPFPSSA-N. The full InChI is InChI=1S/C10H8FNO4/c11-5-1-2-8-6(3-5)7(12-15)4-9(16-8)10(13)14/h1-3,9,15H,4H2,(H,13,14)/b12-7-/t9-/m0/s1.
What are the key properties of (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid?
(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 99984242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).