3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide

C12H10N2O2 — CID 169482369

IUPAC3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide
SMILESN#CCC(=O)c1cccc(C=CC(N)=O)c1
InChIInChI=1S/C12H10N2O2/c13-7-6-11(15)10-3-1-2-9(8-10)4-5-12(14)16/h1-5,8H,6H2,(H2,14,16)
InChIKeyQBTNIEKHCBBRMF-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.28
Rot. Bonds4

About 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide

3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide (PubChem CID 169482369) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide
PubChem CID169482369
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide
SMILESN#CCC(=O)c1cccc(C=CC(N)=O)c1
InChIInChI=1S/C12H10N2O2/c13-7-6-11(15)10-3-1-2-9(8-10)4-5-12(14)16/h1-5,8H,6H2,(H2,14,16)
InChIKeyQBTNIEKHCBBRMF-UHFFFAOYSA-N
XLogP1.28
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide (CID 169482369) is 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide is N#CCC(=O)c1cccc(C=CC(N)=O)c1.
What is the InChIKey of 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide?
The InChIKey is QBTNIEKHCBBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-7-6-11(15)10-3-1-2-9(8-10)4-5-12(14)16/h1-5,8H,6H2,(H2,14,16).
What are the key properties of 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide?
3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide has a molecular weight of 214.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide is sourced from PubChem (CID 169482369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).