ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate

C19H14N2O2 — CID 70685946

IUPACethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c2ccccc2nc2ccccc12
InChIInChI=1S/C19H14N2O2/c1-2-23-19(22)13(12-20)11-16-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-11H,2H2,1H3/b13-11+
InChIKeyDQRHRTFTKBWRQW-ACCUITESSA-N
MW302.33 g/mol
LogP3.86
Rot. Bonds3

About ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate

ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate (PubChem CID 70685946) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate
PubChem CID70685946
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Nameethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c2ccccc2nc2ccccc12
InChIInChI=1S/C19H14N2O2/c1-2-23-19(22)13(12-20)11-16-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-11H,2H2,1H3/b13-11+
InChIKeyDQRHRTFTKBWRQW-ACCUITESSA-N
XLogP3.86
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate (CID 70685946) is ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate?
The InChIKey is DQRHRTFTKBWRQW-ACCUITESSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-2-23-19(22)13(12-20)11-16-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-11H,2H2,1H3/b13-11+.
What are the key properties of ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate?
ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-acridin-9-yl-2-cyanoprop-2-enoate is sourced from PubChem (CID 70685946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).