(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide

C11H6ClFN4 — CID 7201568

IUPAC(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide
SMILES[H]/N=C(\C#N)[C@H](C#N)/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6,11,16H/b16-10+,17-6+/t11-/m0/s1
InChIKeyIDBUUHATRHQGAT-GIDSOZDXSA-N
MW248.65 g/mol
LogP2.33
Rot. Bonds3

About (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide

(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide (PubChem CID 7201568) has the molecular formula C11H6ClFN4 and a molecular weight of 248.65 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide
PubChem CID7201568
Molecular FormulaC11H6ClFN4
Molecular Weight248.65 g/mol
Exact Mass248.03
IUPAC Name(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide
SMILES[H]/N=C(\C#N)[C@H](C#N)/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6,11,16H/b16-10+,17-6+/t11-/m0/s1
InChIKeyIDBUUHATRHQGAT-GIDSOZDXSA-N
XLogP2.33
TPSA83.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide?
The IUPAC name of (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide (CID 7201568) is (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide.
What is the SMILES notation for (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide?
The canonical SMILES for (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide is [H]/N=C(\C#N)[C@H](C#N)/N=C/c1c(F)cccc1Cl.
What is the InChIKey of (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide?
The InChIKey is IDBUUHATRHQGAT-GIDSOZDXSA-N. The full InChI is InChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6,11,16H/b16-10+,17-6+/t11-/m0/s1.
What are the key properties of (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide?
(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide has a molecular weight of 248.65 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide is sourced from PubChem (CID 7201568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).