ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate

C11H9Cl2N3O2 — CID 6515166

IUPACethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7(5-14)6-15-8-3-4-9(12)16-10(8)13/h3-4,6,15H,2H2,1H3/b7-6+
InChIKeyKEBXIJKRDHCDGY-VOTSOKGWSA-N
MW286.12 g/mol
LogP2.77
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate (PubChem CID 6515166) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate
PubChem CID6515166
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Nameethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7(5-14)6-15-8-3-4-9(12)16-10(8)13/h3-4,6,15H,2H2,1H3/b7-6+
InChIKeyKEBXIJKRDHCDGY-VOTSOKGWSA-N
XLogP2.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate (CID 6515166) is ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate?
The InChIKey is KEBXIJKRDHCDGY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)7(5-14)6-15-8-3-4-9(12)16-10(8)13/h3-4,6,15H,2H2,1H3/b7-6+.
What are the key properties of ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate has a molecular weight of 286.12 g/mol, XLogP of 2.77, 4 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-[(2,6-dichloro-3-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 6515166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).