(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid

C11H6FNO3 — CID 171017725

IUPAC(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
SMILESN#Cc1ccc(C=O)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C11H6FNO3/c12-11-8(6-14)2-1-7(5-13)9(11)3-4-10(15)16/h1-4,6H,(H,15,16)/b4-3+
InChIKeyRGOSBBOLHSMTFN-ONEGZZNKSA-N
MW219.17 g/mol
LogP1.61
Rot. Bonds3

About (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid

(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid (PubChem CID 171017725) has the molecular formula C11H6FNO3 and a molecular weight of 219.17 g/mol. Its IUPAC name is (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
PubChem CID171017725
Molecular FormulaC11H6FNO3
Molecular Weight219.17 g/mol
Exact Mass219.03
IUPAC Name(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
SMILESN#Cc1ccc(C=O)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C11H6FNO3/c12-11-8(6-14)2-1-7(5-13)9(11)3-4-10(15)16/h1-4,6H,(H,15,16)/b4-3+
InChIKeyRGOSBBOLHSMTFN-ONEGZZNKSA-N
XLogP1.61
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
2-fluoro-3,6-diformylbenzonitrile
CID 171011652
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011272
3-fluoro-4-formyl-2-trimethylsilylbenzonitrile
CID 10878717
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid (CID 171017725) is (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid is N#Cc1ccc(C=O)c(F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid?
The InChIKey is RGOSBBOLHSMTFN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H6FNO3/c12-11-8(6-14)2-1-7(5-13)9(11)3-4-10(15)16/h1-4,6H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid?
(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid has a molecular weight of 219.17 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid is sourced from PubChem (CID 171017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).