(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile

C9H6BrFN2 — CID 146260017

IUPAC(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
SMILESC=C(Br)/C=C(C#N)\C(F)=C(/C)C#N
InChIInChI=1S/C9H6BrFN2/c1-6(4-12)9(11)8(5-13)3-7(2)10/h3H,2H2,1H3/b8-3-,9-6-
InChIKeyZNBBLHYPDPWWAQ-AIKKHQNGSA-N
MW241.06 g/mol
LogP3.11
Rot. Bonds2

About (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile

(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile (PubChem CID 146260017) has the molecular formula C9H6BrFN2 and a molecular weight of 241.06 g/mol. Its IUPAC name is (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile.

Molecular Properties

Compound Name(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
PubChem CID146260017
Molecular FormulaC9H6BrFN2
Molecular Weight241.06 g/mol
Exact Mass239.97
IUPAC Name(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
SMILESC=C(Br)/C=C(C#N)\C(F)=C(/C)C#N
InChIInChI=1S/C9H6BrFN2/c1-6(4-12)9(11)8(5-13)3-7(2)10/h3H,2H2,1H3/b8-3-,9-6-
InChIKeyZNBBLHYPDPWWAQ-AIKKHQNGSA-N
XLogP3.11
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.06
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile?
The IUPAC name of (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile (CID 146260017) is (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile.
What is the SMILES notation for (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile?
The canonical SMILES for (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile is C=C(Br)/C=C(C#N)\C(F)=C(/C)C#N.
What is the InChIKey of (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile?
The InChIKey is ZNBBLHYPDPWWAQ-AIKKHQNGSA-N. The full InChI is InChI=1S/C9H6BrFN2/c1-6(4-12)9(11)8(5-13)3-7(2)10/h3H,2H2,1H3/b8-3-,9-6-.
What are the key properties of (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile?
(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile has a molecular weight of 241.06 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile is sourced from PubChem (CID 146260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).