(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile

C13H12N4O — CID 66839224

IUPAC(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
SMILESCOc1nc(/C=C/C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H12N4O/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2/h3-6,8-9H,1-2H3/b4-3+
InChIKeyMRPCVWZCHXDYSP-ONEGZZNKSA-N
MW240.27 g/mol
LogP2.12
Rot. Bonds3

About (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile

(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 66839224) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
PubChem CID66839224
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
SMILESCOc1nc(/C=C/C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H12N4O/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2/h3-6,8-9H,1-2H3/b4-3+
InChIKeyMRPCVWZCHXDYSP-ONEGZZNKSA-N
XLogP2.12
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
CID 158387089
(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
CID 143143731
(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 25210892
ethyl 3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enimidate
CID 77194961
(2E)-2-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanamide
CID 172813669
(8S)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 90926050
(5R)-4-(2,4-difluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5-methyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 57466381
N-[3-(2,4-difluorophenyl)-4-methyl-2-oxo-1,3-diazinan-1-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 66839702
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839727
8-(2-fluorophenyl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839687
6-(3,5-difluorophenyl)-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
CID 171682304
8-(3,4-difluorophenyl)-2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839336

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile (CID 66839224) is (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile is COc1nc(/C=C/C#N)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is MRPCVWZCHXDYSP-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12N4O/c1-10-8-17(9-15-10)12-6-5-11(4-3-7-14)16-13(12)18-2/h3-6,8-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile?
(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 240.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 66839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).