ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate

C20H17N3O — CID 75302542

IUPACethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
SMILESCCOC=Nc1c(C#N)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H17N3O/c1-2-24-15-22-20-17(14-21)13-19(16-9-5-3-6-10-16)23(20)18-11-7-4-8-12-18/h3-13,15H,2H2,1H3
InChIKeyVFPXYCLQMLILNU-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.71
Rot. Bonds5

About ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate

ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate (PubChem CID 75302542) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
PubChem CID75302542
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Nameethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
SMILESCCOC=Nc1c(C#N)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H17N3O/c1-2-24-15-22-20-17(14-21)13-19(16-9-5-3-6-10-16)23(20)18-11-7-4-8-12-18/h3-13,15H,2H2,1H3
InChIKeyVFPXYCLQMLILNU-UHFFFAOYSA-N
XLogP4.71
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1Z)-N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
CID 71588953
ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
CID 85450951
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122414420
3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-1,6-diphenylpyridin-2-one
CID 135401362
1,2,6-triphenylpyridin-4-one
CID 13088641
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772
3,5-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 166572197
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
15-phenyl-9-[4-(7-phenylpyren-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;15-phenyl-9-(4-pyren-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
CID 160632415
2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
3-carbazol-9-yl-9-phenylcarbazole-1-carbonitrile
CID 134597706

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate?
The IUPAC name of ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate (CID 75302542) is ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate.
What is the SMILES notation for ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate?
The canonical SMILES for ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate is CCOC=Nc1c(C#N)cc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate?
The InChIKey is VFPXYCLQMLILNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-2-24-15-22-20-17(14-21)13-19(16-9-5-3-6-10-16)23(20)18-11-7-4-8-12-18/h3-13,15H,2H2,1H3.
What are the key properties of ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate?
ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate has a molecular weight of 315.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate is sourced from PubChem (CID 75302542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).