(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile

C13H11N3 — CID 102421833

IUPAC(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
SMILESCn1ccnc1/C(=C/C#N)c1ccccc1
InChIInChI=1S/C13H11N3/c1-16-10-9-15-13(16)12(7-8-14)11-5-3-2-4-6-11/h2-7,9-10H,1H3/b12-7+
InChIKeyGZPYPRJHAQNFEG-KPKJPENVSA-N
MW209.25 g/mol
LogP2.38
Rot. Bonds2

About (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile

(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile (PubChem CID 102421833) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
PubChem CID102421833
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
SMILESCn1ccnc1/C(=C/C#N)c1ccccc1
InChIInChI=1S/C13H11N3/c1-16-10-9-15-13(16)12(7-8-14)11-5-3-2-4-6-11/h2-7,9-10H,1H3/b12-7+
InChIKeyGZPYPRJHAQNFEG-KPKJPENVSA-N
XLogP2.38
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
3-phenyl-3-pyridin-3-ylprop-2-enenitrile
CID 66602387
1,1-bis(1-methylimidazol-2-yl)-3,3-diphenylprop-2-en-1-ol
CID 171986160
(Z)-3-[1-(1-ethenylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
CID 46193792
3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467287
2-[(E)-but-2-en-2-yl]-1-methylimidazole
CID 155007735
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
CID 46193643
(1-methylimidazol-2-yl)-(1-phenylcyclopropyl)methanone
CID 60660103
2-amino-1-(1-methylimidazol-2-yl)-2-phenylpropan-1-one
CID 116563836
(1-methylimidazol-2-yl)-naphthalen-2-ylmethanone
CID 60660061
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile (CID 102421833) is (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile is Cn1ccnc1/C(=C/C#N)c1ccccc1.
What is the InChIKey of (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile?
The InChIKey is GZPYPRJHAQNFEG-KPKJPENVSA-N. The full InChI is InChI=1S/C13H11N3/c1-16-10-9-15-13(16)12(7-8-14)11-5-3-2-4-6-11/h2-7,9-10H,1H3/b12-7+.
What are the key properties of (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile?
(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile has a molecular weight of 209.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 102421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).