6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one

C12H14N2O2 — CID 115099256

IUPAC6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
SMILESO=C1Nc2cccc(O)c2NCC12CCC2
InChIInChI=1S/C12H14N2O2/c15-9-4-1-3-8-10(9)13-7-12(5-2-6-12)11(16)14-8/h1,3-4,13,15H,2,5-7H2,(H,14,16)
InChIKeyQLLLXYUQGXMGHI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.93
Rot. Bonds

About 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one

6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one (PubChem CID 115099256) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
PubChem CID115099256
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
SMILESO=C1Nc2cccc(O)c2NCC12CCC2
InChIInChI=1S/C12H14N2O2/c15-9-4-1-3-8-10(9)13-7-12(5-2-6-12)11(16)14-8/h1,3-4,13,15H,2,5-7H2,(H,14,16)
InChIKeyQLLLXYUQGXMGHI-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099069
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 112741175
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
6-hydroxy-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 115099258
spiro[3,4-dihydro-1H-quinoxaline-2,1'-cyclopropane]-5-ol
CID 115096997
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 82008505
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]-5-ol
CID 115097342
6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098425

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The IUPAC name of 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one (CID 115099256) is 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one.
What is the SMILES notation for 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The canonical SMILES for 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one is O=C1Nc2cccc(O)c2NCC12CCC2.
What is the InChIKey of 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
The InChIKey is QLLLXYUQGXMGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-9-4-1-3-8-10(9)13-7-12(5-2-6-12)11(16)14-8/h1,3-4,13,15H,2,5-7H2,(H,14,16).
What are the key properties of 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one?
6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.93, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one is sourced from PubChem (CID 115099256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).