ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

C14H15ClN4O2 — CID 3471874

IUPACethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H15ClN4O2/c1-2-21-14(20)11(7-16)13-17-5-6-19(13)9-10-3-4-12(15)18-8-10/h3-4,8,17H,2,5-6,9H2,1H3
InChIKeyWTTYWGLUHWVTHP-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 3471874) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
PubChem CID3471874
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Nameethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H15ClN4O2/c1-2-21-14(20)11(7-16)13-17-5-6-19(13)9-10-3-4-12(15)18-8-10/h3-4,8,17H,2,5-6,9H2,1H3
InChIKeyWTTYWGLUHWVTHP-UHFFFAOYSA-N
XLogP1.44
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
CID 25001984
ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
CID 10293375
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
CID 173355311
2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 157058961
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde
CID 159475040
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
CID 123438062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (CID 3471874) is ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=C1NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is WTTYWGLUHWVTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-2-21-14(20)11(7-16)13-17-5-6-19(13)9-10-3-4-12(15)18-8-10/h3-4,8,17H,2,5-6,9H2,1H3.
What are the key properties of ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 306.75 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 3471874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).