(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide

C11H8ClFN2O — CID 6105182

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H8ClFN2O/c1-15-11(16)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3,(H,15,16)/b7-5+
InChIKeyKQBGZQDQJMSBCE-FNORWQNLSA-N
MW238.65 g/mol
LogP2.13
Rot. Bonds2

About (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide (PubChem CID 6105182) has the molecular formula C11H8ClFN2O and a molecular weight of 238.65 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide
PubChem CID6105182
Molecular FormulaC11H8ClFN2O
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H8ClFN2O/c1-15-11(16)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3,(H,15,16)/b7-5+
InChIKeyKQBGZQDQJMSBCE-FNORWQNLSA-N
XLogP2.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide (CID 6105182) is (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide?
The InChIKey is KQBGZQDQJMSBCE-FNORWQNLSA-N. The full InChI is InChI=1S/C11H8ClFN2O/c1-15-11(16)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide has a molecular weight of 238.65 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 6105182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).