(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid

C11H6N2O2 — CID 21409811

IUPAC(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H6N2O2/c12-6-9-4-2-1-3-8(9)5-10(7-13)11(14)15/h1-5H,(H,14,15)/b10-5+
InChIKeyFZSJXTJYHQPMAJ-BJMVGYQFSA-N
MW198.18 g/mol
LogP1.55
Rot. Bonds2

About (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid (PubChem CID 21409811) has the molecular formula C11H6N2O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
PubChem CID21409811
Molecular FormulaC11H6N2O2
Molecular Weight198.18 g/mol
Exact Mass198.04
IUPAC Name(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H6N2O2/c12-6-9-4-2-1-3-8(9)5-10(7-13)11(14)15/h1-5H,(H,14,15)/b10-5+
InChIKeyFZSJXTJYHQPMAJ-BJMVGYQFSA-N
XLogP1.55
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

2-[(Z)-2-bromo-2-phenylethenyl]benzonitrile
CID 10517136
2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
CID 79885899
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid
CID 112758093
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
4-[2-(2-cyanophenyl)ethenyl]piperazine-1-carboxylic acid
CID 173124105

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid (CID 21409811) is (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid is N#C/C(=C\c1ccccc1C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid?
The InChIKey is FZSJXTJYHQPMAJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H6N2O2/c12-6-9-4-2-1-3-8(9)5-10(7-13)11(14)15/h1-5H,(H,14,15)/b10-5+.
What are the key properties of (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid has a molecular weight of 198.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid is sourced from PubChem (CID 21409811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).