ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate

C9H9N3O2 — CID 117072534

IUPACethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cnc[nH]1
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7(4-10)3-8-5-11-6-12-8/h3,5-6H,2H2,1H3,(H,11,12)/b7-3+
InChIKeyCLVBLPLVJDRDNL-XVNBXDOJSA-N
MW191.19 g/mol
LogP0.88
Rot. Bonds3

About ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate (PubChem CID 117072534) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate
PubChem CID117072534
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Nameethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cnc[nH]1
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7(4-10)3-8-5-11-6-12-8/h3,5-6H,2H2,1H3,(H,11,12)/b7-3+
InChIKeyCLVBLPLVJDRDNL-XVNBXDOJSA-N
XLogP0.88
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
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'}

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Related Compounds

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ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
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ethyl (E)-2-cyano-3-(3-methyl-2-pyridinyl)prop-2-enoate
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ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
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ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate (CID 117072534) is ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cnc[nH]1.
What is the InChIKey of ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is CLVBLPLVJDRDNL-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-14-9(13)7(4-10)3-8-5-11-6-12-8/h3,5-6H,2H2,1H3,(H,11,12)/b7-3+.
What are the key properties of ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 191.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 117072534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).