ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate

C17H15N3O5 — CID 4562524

IUPACethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2oc(=O)c(NC(C)=O)cc2c1
InChIInChI=1S/C17H15N3O5/c1-3-24-16(22)12(8-18)9-19-13-4-5-15-11(6-13)7-14(17(23)25-15)20-10(2)21/h4-7,9,19H,3H2,1-2H3,(H,20,21)
InChIKeyMEQWZPHKCDBCMJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate

ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 4562524) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
PubChem CID4562524
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2oc(=O)c(NC(C)=O)cc2c1
InChIInChI=1S/C17H15N3O5/c1-3-24-16(22)12(8-18)9-19-13-4-5-15-11(6-13)7-14(17(23)25-15)20-10(2)21/h4-7,9,19H,3H2,1-2H3,(H,20,21)
InChIKeyMEQWZPHKCDBCMJ-UHFFFAOYSA-N
XLogP2.13
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate (CID 4562524) is ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNc1ccc2oc(=O)c(NC(C)=O)cc2c1.
What is the InChIKey of ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is MEQWZPHKCDBCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-3-24-16(22)12(8-18)9-19-13-4-5-15-11(6-13)7-14(17(23)25-15)20-10(2)21/h4-7,9,19H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate?
ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 341.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4562524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).