6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

C15H14N2O — CID 170542165

IUPAC6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILES[C-]#[N+]C1(c2ccc3c(c2)C2(CC2)CNC3=O)CC1
InChIInChI=1S/C15H14N2O/c1-16-15(6-7-15)10-2-3-11-12(8-10)14(4-5-14)9-17-13(11)18/h2-3,8H,4-7,9H2,(H,17,18)
InChIKeyDNBWIUBJQUYPJH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.37
Rot. Bonds1

About 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 170542165) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
PubChem CID170542165
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILES[C-]#[N+]C1(c2ccc3c(c2)C2(CC2)CNC3=O)CC1
InChIInChI=1S/C15H14N2O/c1-16-15(6-7-15)10-2-3-11-12(8-10)14(4-5-14)9-17-13(11)18/h2-3,8H,4-7,9H2,(H,17,18)
InChIKeyDNBWIUBJQUYPJH-UHFFFAOYSA-N
XLogP2.37
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

fluorocyclopropane;spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 166106506
6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
CID 163371704
1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
CID 143228067
spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 175842879
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 166094420
2-(trifluoromethyl)spiro[6,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-5-one
CID 163371195
1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
CID 105464720
ethane;8-fluoro-6-methylspiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 171659982
(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 176676516
5-[(1-isocyanocyclobutyl)amino]-2,3-dihydroisoindol-1-one
CID 123922727
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (CID 170542165) is 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is [C-]#[N+]C1(c2ccc3c(c2)C2(CC2)CNC3=O)CC1.
What is the InChIKey of 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is DNBWIUBJQUYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-16-15(6-7-15)10-2-3-11-12(8-10)14(4-5-14)9-17-13(11)18/h2-3,8H,4-7,9H2,(H,17,18).
What are the key properties of 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 238.29 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanocyclopropyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 170542165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).