5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one

C13H13N3O — CID 123922727

IUPAC5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]C1(Nc2ccc3c(c2)CNC3=O)CCC1
InChIInChI=1S/C13H13N3O/c1-14-13(5-2-6-13)16-10-3-4-11-9(7-10)8-15-12(11)17/h3-4,7,16H,2,5-6,8H2,(H,15,17)
InChIKeyOPRLSZFBFSKCSD-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.14
Rot. Bonds2

About 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one

5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one (PubChem CID 123922727) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one
PubChem CID123922727
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one
SMILES[C-]#[N+]C1(Nc2ccc3c(c2)CNC3=O)CCC1
InChIInChI=1S/C13H13N3O/c1-14-13(5-2-6-13)16-10-3-4-11-9(7-10)8-15-12(11)17/h3-4,7,16H,2,5-6,8H2,(H,15,17)
InChIKeyOPRLSZFBFSKCSD-UHFFFAOYSA-N
XLogP2.14
TPSA45.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-isocyanocyclobutyl)amino]-1H-pyridin-2-one
CID 140804797
5-isocyano-2,3-dihydroisoindol-1-one
CID 123852745
2-methyl-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
CID 58181448
5-propoxy-2,3-dihydroisoindol-1-one
CID 158874479
2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
CID 123687017
6-(propan-2-ylamino)-2,3-dihydroisoindol-1-one
CID 130611791
1-[(5-methylfuran-2-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 162459049
5-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]-2,3-dihydroisoindol-1-one
CID 91060629
5-prop-1-en-2-yl-2,3-dihydroisoindol-1-one
CID 89390221
N-cyclopropyl-1-oxo-2,3-dihydroisoindole-5-sulfonamide
CID 129205364
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425
2-(1-methylpyrazol-4-yl)-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide
CID 171706120

Frequently Asked Questions

What is the IUPAC name of 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one (CID 123922727) is 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one is [C-]#[N+]C1(Nc2ccc3c(c2)CNC3=O)CCC1.
What is the InChIKey of 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one?
The InChIKey is OPRLSZFBFSKCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-14-13(5-2-6-13)16-10-3-4-11-9(7-10)8-15-12(11)17/h3-4,7,16H,2,5-6,8H2,(H,15,17).
What are the key properties of 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one?
5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123922727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).