(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile

C11H8ClFN4 — CID 91871835

IUPAC(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\C=C\N1C(Cl)=CC=CC1F
InChIInChI=1S/C11H8ClFN4/c12-10-2-1-3-11(13)17(10)5-4-8(6-14)9(16)7-15/h1-5,11H,16H2/b5-4+,9-8-
InChIKeySTHQIALBQNAKPQ-PXJZJIAOSA-N
MW250.66 g/mol
LogP2.01
Rot. Bonds2

About (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile

(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile (PubChem CID 91871835) has the molecular formula C11H8ClFN4 and a molecular weight of 250.66 g/mol. Its IUPAC name is (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile
PubChem CID91871835
Molecular FormulaC11H8ClFN4
Molecular Weight250.66 g/mol
Exact Mass250.04
IUPAC Name(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\C=C\N1C(Cl)=CC=CC1F
InChIInChI=1S/C11H8ClFN4/c12-10-2-1-3-11(13)17(10)5-4-8(6-14)9(16)7-15/h1-5,11H,16H2/b5-4+,9-8-
InChIKeySTHQIALBQNAKPQ-PXJZJIAOSA-N
XLogP2.01
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile (CID 91871835) is (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile is N#C/C(N)=C(C#N)\C=C\N1C(Cl)=CC=CC1F.
What is the InChIKey of (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile?
The InChIKey is STHQIALBQNAKPQ-PXJZJIAOSA-N. The full InChI is InChI=1S/C11H8ClFN4/c12-10-2-1-3-11(13)17(10)5-4-8(6-14)9(16)7-15/h1-5,11H,16H2/b5-4+,9-8-.
What are the key properties of (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile?
(Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile has a molecular weight of 250.66 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(E)-2-(6-chloro-2-fluoro-2H-pyridin-1-yl)ethenyl]but-2-enedinitrile is sourced from PubChem (CID 91871835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).