(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal

C12H11FN2O — CID 134179822

IUPAC(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal
SMILESC=C(F)/C=C\C(C=O)=C(/C)c1cncnc1
InChIInChI=1S/C12H11FN2O/c1-9(13)3-4-11(7-16)10(2)12-5-14-8-15-6-12/h3-8H,1H2,2H3/b4-3-,11-10-
InChIKeyPMOKXKHECKYSOJ-WXRHCNDASA-N
MW218.23 g/mol
LogP2.49
Rot. Bonds4

About (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal

(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal (PubChem CID 134179822) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal
PubChem CID134179822
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal
SMILESC=C(F)/C=C\C(C=O)=C(/C)c1cncnc1
InChIInChI=1S/C12H11FN2O/c1-9(13)3-4-11(7-16)10(2)12-5-14-8-15-6-12/h3-8H,1H2,2H3/b4-3-,11-10-
InChIKeyPMOKXKHECKYSOJ-WXRHCNDASA-N
XLogP2.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal?
The IUPAC name of (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal (CID 134179822) is (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal.
What is the SMILES notation for (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal?
The canonical SMILES for (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal is C=C(F)/C=C\C(C=O)=C(/C)c1cncnc1.
What is the InChIKey of (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal?
The InChIKey is PMOKXKHECKYSOJ-WXRHCNDASA-N. The full InChI is InChI=1S/C12H11FN2O/c1-9(13)3-4-11(7-16)10(2)12-5-14-8-15-6-12/h3-8H,1H2,2H3/b4-3-,11-10-.
What are the key properties of (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal?
(2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal has a molecular weight of 218.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-5-fluoro-2-(1-pyrimidin-5-ylethylidene)hexa-3,5-dienal is sourced from PubChem (CID 134179822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).