1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one

C9H8FNO3 — CID 136594389

IUPAC1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H8FNO3/c1-4(12)8(11)5-2-6(10)9(14)7(13)3-5/h2-3,11,13-14H,1H3/b11-8+
InChIKeyXTFZAIPGCVMFDF-DHZHZOJOSA-N
MW197.16 g/mol
LogP1.19
Rot. Bonds2

About 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one

1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one (PubChem CID 136594389) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one
PubChem CID136594389
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H8FNO3/c1-4(12)8(11)5-2-6(10)9(14)7(13)3-5/h2-3,11,13-14H,1H3/b11-8+
InChIKeyXTFZAIPGCVMFDF-DHZHZOJOSA-N
XLogP1.19
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one?
The IUPAC name of 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one (CID 136594389) is 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one.
What is the SMILES notation for 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one?
The canonical SMILES for 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one is [H]/N=C(\C(C)=O)c1cc(O)c(O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one?
The InChIKey is XTFZAIPGCVMFDF-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-4(12)8(11)5-2-6(10)9(14)7(13)3-5/h2-3,11,13-14H,1H3/b11-8+.
What are the key properties of 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one?
1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one has a molecular weight of 197.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one is sourced from PubChem (CID 136594389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).