2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile

C15H11F3N4O — CID 110449144

IUPAC2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCn1ccnc1CN1C(=O)c2c(cccc2C(F)(F)F)C1C#N
InChIInChI=1S/C15H11F3N4O/c1-21-6-5-20-12(21)8-22-11(7-19)9-3-2-4-10(15(16,17)18)13(9)14(22)23/h2-6,11H,8H2,1H3
InChIKeyJYKDGZNIDDSSCB-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.66
Rot. Bonds2

About 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile

2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449144) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449144
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCn1ccnc1CN1C(=O)c2c(cccc2C(F)(F)F)C1C#N
InChIInChI=1S/C15H11F3N4O/c1-21-6-5-20-12(21)8-22-11(7-19)9-3-2-4-10(15(16,17)18)13(9)14(22)23/h2-6,11H,8H2,1H3
InChIKeyJYKDGZNIDDSSCB-UHFFFAOYSA-N
XLogP2.66
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449144) is 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile is Cn1ccnc1CN1C(=O)c2c(cccc2C(F)(F)F)C1C#N.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is JYKDGZNIDDSSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-21-6-5-20-12(21)8-22-11(7-19)9-3-2-4-10(15(16,17)18)13(9)14(22)23/h2-6,11H,8H2,1H3.
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 320.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).