ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate

C20H18N2O2 — CID 789513

IUPACethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C20H18N2O2/c1-3-22-18-8-6-5-7-16(18)17-12-14(9-10-19(17)22)11-15(13-21)20(23)24-4-2/h5-12H,3-4H2,1-2H3/b15-11+
InChIKeyWBOVBXRAAPCSIZ-RVDMUPIBSA-N
MW318.38 g/mol
LogP4.28
Rot. Bonds4

About ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate (PubChem CID 789513) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate
PubChem CID789513
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Nameethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C20H18N2O2/c1-3-22-18-8-6-5-7-16(18)17-12-14(9-10-19(17)22)11-15(13-21)20(23)24-4-2/h5-12H,3-4H2,1-2H3/b15-11+
InChIKeyWBOVBXRAAPCSIZ-RVDMUPIBSA-N
XLogP4.28
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.28
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate (CID 789513) is ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate?
The InChIKey is WBOVBXRAAPCSIZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-3-22-18-8-6-5-7-16(18)17-12-14(9-10-19(17)22)11-15(13-21)20(23)24-4-2/h5-12H,3-4H2,1-2H3/b15-11+.
What are the key properties of ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate has a molecular weight of 318.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enoate is sourced from PubChem (CID 789513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).