ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate

C21H17N3O3 — CID 139451593

IUPACethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)C(C#N)=C1c2ccccc2Nc2ccccc21)C(=O)OCC
InChIInChI=1S/C21H17N3O3/c1-3-27-21(26)13(2)23-20(25)16(12-22)19-14-8-4-6-10-17(14)24-18-11-7-5-9-15(18)19/h4-11,24H,2-3H2,1H3,(H,23,25)
InChIKeySSXXTQBGTXQWBC-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate

ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate (PubChem CID 139451593) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
PubChem CID139451593
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)C(C#N)=C1c2ccccc2Nc2ccccc21)C(=O)OCC
InChIInChI=1S/C21H17N3O3/c1-3-27-21(26)13(2)23-20(25)16(12-22)19-14-8-4-6-10-17(14)24-18-11-7-5-9-15(18)19/h4-11,24H,2-3H2,1H3,(H,23,25)
InChIKeySSXXTQBGTXQWBC-UHFFFAOYSA-N
XLogP3.26
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
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 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate?
The IUPAC name of ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate (CID 139451593) is ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate?
The canonical SMILES for ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate is C=C(NC(=O)C(C#N)=C1c2ccccc2Nc2ccccc21)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate?
The InChIKey is SSXXTQBGTXQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-3-27-21(26)13(2)23-20(25)16(12-22)19-14-8-4-6-10-17(14)24-18-11-7-5-9-15(18)19/h4-11,24H,2-3H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate?
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate has a molecular weight of 359.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate is sourced from PubChem (CID 139451593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).