(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile

C6H5FN2 — CID 143883028

IUPAC(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C(/F)N=C
InChIInChI=1S/C6H5FN2/c1-3-5(4-8)6(7)9-2/h3H,1-2H2/b6-5+
InChIKeyOGCZSXOFHLKMSU-AATRIKPKSA-N
MW124.12 g/mol
LogP1.58
Rot. Bonds2

About (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile

(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile (PubChem CID 143883028) has the molecular formula C6H5FN2 and a molecular weight of 124.12 g/mol. Its IUPAC name is (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
PubChem CID143883028
Molecular FormulaC6H5FN2
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
SMILESC=C/C(C#N)=C(/F)N=C
InChIInChI=1S/C6H5FN2/c1-3-5(4-8)6(7)9-2/h3H,1-2H2/b6-5+
InChIKeyOGCZSXOFHLKMSU-AATRIKPKSA-N
XLogP1.58
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
CID 144961491
N-prop-1-en-2-ylprop-2-enimidoyl cyanide
CID 143976470
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
CID 143547944
(2Z)-3-(4-aminopiperidin-1-yl)-2-ethenylpenta-2,4-dienenitrile
CID 142349875
(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 143819014
2-(methylideneamino)prop-2-enenitrile
CID 86449523
prop-2-enenitrile;1,1,2,2-tetrafluoroethene
CID 174809143
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
CID 163485118
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile (CID 143883028) is (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile is C=C/C(C#N)=C(/F)N=C.
What is the InChIKey of (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile?
The InChIKey is OGCZSXOFHLKMSU-AATRIKPKSA-N. The full InChI is InChI=1S/C6H5FN2/c1-3-5(4-8)6(7)9-2/h3H,1-2H2/b6-5+.
What are the key properties of (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile?
(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile has a molecular weight of 124.12 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile is sourced from PubChem (CID 143883028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).