4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile

C20H18N2O — CID 110448096

IUPAC4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC1(c3ccccc3)CC1)C2C#N
InChIInChI=1S/C20H18N2O/c1-14-6-5-9-16-17(12-21)22(19(23)18(14)16)13-20(10-11-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3
InChIKeyUVUNTQIWNOCHSY-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.75
Rot. Bonds3

About 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile

4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile (PubChem CID 110448096) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile
PubChem CID110448096
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC1(c3ccccc3)CC1)C2C#N
InChIInChI=1S/C20H18N2O/c1-14-6-5-9-16-17(12-21)22(19(23)18(14)16)13-20(10-11-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3
InChIKeyUVUNTQIWNOCHSY-UHFFFAOYSA-N
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile (CID 110448096) is 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile is Cc1cccc2c1C(=O)N(CC1(c3ccccc3)CC1)C2C#N.
What is the InChIKey of 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile?
The InChIKey is UVUNTQIWNOCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14-6-5-9-16-17(12-21)22(19(23)18(14)16)13-20(10-11-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3.
What are the key properties of 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile?
4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).