methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate

C11H7ClFNO2 — CID 2688348

IUPACmethyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1c(F)cccc1Cl
InChIInChI=1S/C11H7ClFNO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5-
InChIKeyRVUOMXRCFMIRAG-ALCCZGGFSA-N
MW239.63 g/mol
LogP2.56
Rot. Bonds2

About methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate

methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate (PubChem CID 2688348) has the molecular formula C11H7ClFNO2 and a molecular weight of 239.63 g/mol. Its IUPAC name is methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
PubChem CID2688348
Molecular FormulaC11H7ClFNO2
Molecular Weight239.63 g/mol
Exact Mass239.01
IUPAC Namemethyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1c(F)cccc1Cl
InChIInChI=1S/C11H7ClFNO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5-
InChIKeyRVUOMXRCFMIRAG-ALCCZGGFSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.63
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
CID 102229220
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2556832
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 90642991
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
CID 167893561
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate (CID 2688348) is methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\c1c(F)cccc1Cl.
What is the InChIKey of methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is RVUOMXRCFMIRAG-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H7ClFNO2/c1-16-11(15)7(6-14)5-8-9(12)3-2-4-10(8)13/h2-5H,1H3/b7-5-.
What are the key properties of methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate?
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 239.63 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).