6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol

C12H13FN2O2 — CID 154621592

IUPAC6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol
SMILESOCCCCC#Cc1ccc(F)c(/C=N\O)n1
InChIInChI=1S/C12H13FN2O2/c13-11-7-6-10(15-12(11)9-14-17)5-3-1-2-4-8-16/h6-7,9,16-17H,1-2,4,8H2/b14-9-
InChIKeyYVYXCPCLHPUTEF-ZROIWOOFSA-N
MW236.25 g/mol
LogP1.54
Rot. Bonds4

About 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol

6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol (PubChem CID 154621592) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol.

Molecular Properties

Compound Name6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol
PubChem CID154621592
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol
SMILESOCCCCC#Cc1ccc(F)c(/C=N\O)n1
InChIInChI=1S/C12H13FN2O2/c13-11-7-6-10(15-12(11)9-14-17)5-3-1-2-4-8-16/h6-7,9,16-17H,1-2,4,8H2/b14-9-
InChIKeyYVYXCPCLHPUTEF-ZROIWOOFSA-N
XLogP1.54
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Pyridinecarboxaldehyde, 6-methyl-, O-(3-methylbutyl)oxime
CID 9561241
(E)-N-ethoxy-6-fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 66559679
(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 66560678
(Z)-N-ethoxy-6-fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 66560679
Nsc37944
CID 9561249
2-Pyridinecarboxaldehyde, 6-methyl-, O-propyloxime, monohydrochloride
CID 9588223
2-Pyridinecarboxaldehyde, 6-methyl-, O-(1-methylethyl)oxime, monohydrochloride
CID 9588224
2-Pyridinecarboxaldehyde, 6-methyl-, O-2-propenyloxime
CID 9588228
2-(6-Fluoropyridin-2-YL)ethan-1-OL
CID 45079777
(E)-6-fluoropyridine-2-carbaldehyde oxime
CID 137006991
6-Methyl-2-pyridinealdoxime O-isoamyl ether
CID 5355485
6-Methyl-2-pyridinealdoxime O-propyl ether
CID 5355494

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol?
The IUPAC name of 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol (CID 154621592) is 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol.
What is the SMILES notation for 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol?
The canonical SMILES for 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol is OCCCCC#Cc1ccc(F)c(/C=N\O)n1.
What is the InChIKey of 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol?
The InChIKey is YVYXCPCLHPUTEF-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-11-7-6-10(15-12(11)9-14-17)5-3-1-2-4-8-16/h6-7,9,16-17H,1-2,4,8H2/b14-9-.
What are the key properties of 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol?
6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol has a molecular weight of 236.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-6-[(Z)-hydroxyiminomethyl]-2-pyridinyl]hex-5-yn-1-ol is sourced from PubChem (CID 154621592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).