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

C12H13N3O2 — CID 8811343

IUPACethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-14-11-6-4-5-9(2)15-11/h4-6,8H,3H2,1-2H3,(H,14,15)/b10-8+
InChIKeyCXDUTOFALHBSBZ-CSKARUKUSA-N
MW231.25 g/mol
LogP1.77
Rot. Bonds4

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

ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (PubChem CID 8811343) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
PubChem CID8811343
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(C)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-14-11-6-4-5-9(2)15-11/h4-6,8H,3H2,1-2H3,(H,14,15)/b10-8+
InChIKeyCXDUTOFALHBSBZ-CSKARUKUSA-N
XLogP1.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (Z)-2-diethoxyphosphoryl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 177469972
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (CID 8811343) is ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(C)n1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The InChIKey is CXDUTOFALHBSBZ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)10(7-13)8-14-11-6-4-5-9(2)15-11/h4-6,8H,3H2,1-2H3,(H,14,15)/b10-8+.
What are the key properties of ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.77, 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-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 8811343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).