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

C9H6N2O — CID 123852745

IUPAC5-isocyano-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H6N2O/c1-10-7-2-3-8-6(4-7)5-11-9(8)12/h2-4H,5H2,(H,11,12)
InChIKeyQURDBNAYJROLFI-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.48
Rot. Bonds

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

5-isocyano-2,3-dihydroisoindol-1-one (PubChem CID 123852745) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 5-isocyano-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-isocyano-2,3-dihydroisoindol-1-one
PubChem CID123852745
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name5-isocyano-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H6N2O/c1-10-7-2-3-8-6(4-7)5-11-9(8)12/h2-4H,5H2,(H,11,12)
InChIKeyQURDBNAYJROLFI-UHFFFAOYSA-N
XLogP1.48
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.48
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

6-isocyano-3,4-dihydro-2H-naphthalen-1-one
CID 20814711
5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one
CID 123922727
5-propoxy-2,3-dihydroisoindol-1-one
CID 158874479
5-isocyano-1,3-dihydroinden-2-one
CID 58169635
5-prop-1-en-2-yl-2,3-dihydroisoindol-1-one
CID 89390221
N-cyclopropyl-1-oxo-2,3-dihydroisoindole-5-sulfonamide
CID 129205364
2,3-dihydroisoindol-1-one;methane
CID 161271775
bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene
CID 67160058
2-methyl-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
CID 58181448
5-[2-(azetidin-3-yl)ethynyl]-2,3-dihydroisoindol-1-one
CID 175981985
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,3-dihydroisoindol-1-one
CID 168660659
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-isocyano-2,3-dihydroisoindol-1-one (CID 123852745) is 5-isocyano-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-isocyano-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-isocyano-2,3-dihydroisoindol-1-one is [C-]#[N+]c1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-isocyano-2,3-dihydroisoindol-1-one?
The InChIKey is QURDBNAYJROLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-10-7-2-3-8-6(4-7)5-11-9(8)12/h2-4H,5H2,(H,11,12).
What are the key properties of 5-isocyano-2,3-dihydroisoindol-1-one?
5-isocyano-2,3-dihydroisoindol-1-one has a molecular weight of 158.16 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123852745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).