3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one

C16H12N2O — CID 123994273

IUPAC3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]c1ccc2c(c1)C(Cc1ccccc1)NC2=O
InChIInChI=1S/C16H12N2O/c1-17-12-7-8-13-14(10-12)15(18-16(13)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,(H,18,19)
InChIKeyXCKJAVSLDDXWDC-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.26
Rot. Bonds2

About 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one

3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one (PubChem CID 123994273) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one
PubChem CID123994273
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]c1ccc2c(c1)C(Cc1ccccc1)NC2=O
InChIInChI=1S/C16H12N2O/c1-17-12-7-8-13-14(10-12)15(18-16(13)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,(H,18,19)
InChIKeyXCKJAVSLDDXWDC-UHFFFAOYSA-N
XLogP3.26
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-hydroxy-2,3-dihydroisoindol-1-one
CID 71003969
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CID 54300452
3-benzyl-2,3-dihydroisoindole-1-thione
CID 102444640
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one
CID 131964578
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
3-benzyl-2,3-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 54671863

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one (CID 123994273) is 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one is [C-]#[N+]c1ccc2c(c1)C(Cc1ccccc1)NC2=O.
What is the InChIKey of 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one?
The InChIKey is XCKJAVSLDDXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-17-12-7-8-13-14(10-12)15(18-16(13)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,(H,18,19).
What are the key properties of 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one?
3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one has a molecular weight of 248.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-isocyano-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).