7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

C11H11ClN2O — CID 115452160

IUPAC7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2NCC12CC2
InChIInChI=1S/C11H11ClN2O/c12-7-1-2-8-9(5-7)14-10(15)11(3-4-11)6-13-8/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyQTEPENPKWWAZIG-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.48
Rot. Bonds

About 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (PubChem CID 115452160) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
PubChem CID115452160
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2NCC12CC2
InChIInChI=1S/C11H11ClN2O/c12-7-1-2-8-9(5-7)14-10(15)11(3-4-11)6-13-8/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyQTEPENPKWWAZIG-UHFFFAOYSA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099014
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
7-chlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79295398
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
CID 115447268
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115437242
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099346

Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (CID 115452160) is 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is O=C1Nc2cc(Cl)ccc2NCC12CC2.
What is the InChIKey of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is QTEPENPKWWAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-7-1-2-8-9(5-7)14-10(15)11(3-4-11)6-13-8/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 222.67 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115452160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).