cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate

C12H8N2O2 — CID 174971130

IUPACcyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C(C#N)=CC(=O)OC#N)cc1
InChIInChI=1S/C12H8N2O2/c1-9-2-4-10(5-3-9)11(7-13)6-12(15)16-8-14/h2-6H,1H3
InChIKeyQHKNJQNRYRXMFP-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.93
Rot. Bonds2

About cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate

cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 174971130) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namecyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID174971130
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Namecyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C(C#N)=CC(=O)OC#N)cc1
InChIInChI=1S/C12H8N2O2/c1-9-2-4-10(5-3-9)11(7-13)6-12(15)16-8-14/h2-6H,1H3
InChIKeyQHKNJQNRYRXMFP-UHFFFAOYSA-N
XLogP1.93
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate (CID 174971130) is cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C(C#N)=CC(=O)OC#N)cc1.
What is the InChIKey of cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is QHKNJQNRYRXMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-9-2-4-10(5-3-9)11(7-13)6-12(15)16-8-14/h2-6H,1H3.
What are the key properties of cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate?
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 212.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 174971130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).