ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate

C14H16ClN3O2 — CID 58319383

IUPACethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate
SMILESCCCN/C(=C(/C#N)C(=O)OCC)c1cccnc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-7-17-12(10-6-5-8-18-13(10)15)11(9-16)14(19)20-4-2/h5-6,8,17H,3-4,7H2,1-2H3/b12-11-
InChIKeyVDEJBNKTQDQUQP-QXMHVHEDSA-N
MW293.75 g/mol
LogP2.53
Rot. Bonds6

About ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate

ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate (PubChem CID 58319383) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate
PubChem CID58319383
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate
SMILESCCCN/C(=C(/C#N)C(=O)OCC)c1cccnc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-7-17-12(10-6-5-8-18-13(10)15)11(9-16)14(19)20-4-2/h5-6,8,17H,3-4,7H2,1-2H3/b12-11-
InChIKeyVDEJBNKTQDQUQP-QXMHVHEDSA-N
XLogP2.53
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.53
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 (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate (CID 58319383) is ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate is CCCN/C(=C(/C#N)C(=O)OCC)c1cccnc1Cl.
What is the InChIKey of ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate?
The InChIKey is VDEJBNKTQDQUQP-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-7-17-12(10-6-5-8-18-13(10)15)11(9-16)14(19)20-4-2/h5-6,8,17H,3-4,7H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate?
ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate has a molecular weight of 293.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-chloro-3-pyridinyl)-2-cyano-3-(propylamino)prop-2-enoate is sourced from PubChem (CID 58319383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).