ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate

C14H15N3O2 — CID 3034581

IUPACethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNc2ccccc21
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)11(9-15)10-17-8-7-16-12-5-3-4-6-13(12)17/h3-6,10,16H,2,7-8H2,1H3/b11-10+
InChIKeyBMVPZMMXQCAFDS-ZHACJKMWSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds3

About ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate (PubChem CID 3034581) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate
PubChem CID3034581
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNc2ccccc21
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)11(9-15)10-17-8-7-16-12-5-3-4-6-13(12)17/h3-6,10,16H,2,7-8H2,1H3/b11-10+
InChIKeyBMVPZMMXQCAFDS-ZHACJKMWSA-N
XLogP1.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate (CID 3034581) is ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCNc2ccccc21.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate?
The InChIKey is BMVPZMMXQCAFDS-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)11(9-15)10-17-8-7-16-12-5-3-4-6-13(12)17/h3-6,10,16H,2,7-8H2,1H3/b11-10+.
What are the key properties of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate is sourced from PubChem (CID 3034581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).