9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one

C14H10BrClN2O — CID 129116959

IUPAC9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one
SMILESO=C1NC2(CC2)c2ccc(Br)cc2-n2ccc(Cl)c21
InChIInChI=1S/C14H10BrClN2O/c15-8-1-2-9-11(7-8)18-6-3-10(16)12(18)13(19)17-14(9)4-5-14/h1-3,6-7H,4-5H2,(H,17,19)
InChIKeySOPBEMRRQVIUNN-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.63
Rot. Bonds

About 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one

9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one (PubChem CID 129116959) has the molecular formula C14H10BrClN2O and a molecular weight of 337.60 g/mol. Its IUPAC name is 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one
PubChem CID129116959
Molecular FormulaC14H10BrClN2O
Molecular Weight337.60 g/mol
Exact Mass335.97
IUPAC Name9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one
SMILESO=C1NC2(CC2)c2ccc(Br)cc2-n2ccc(Cl)c21
InChIInChI=1S/C14H10BrClN2O/c15-8-1-2-9-11(7-8)18-6-3-10(16)12(18)13(19)17-14(9)4-5-14/h1-3,6-7H,4-5H2,(H,17,19)
InChIKeySOPBEMRRQVIUNN-UHFFFAOYSA-N
XLogP3.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one with MolForge

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Related Compounds

9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
CID 129116922
1-(5-bromo-2-chlorophenyl)-1,3-diazinane-2,4-dione
CID 79776913
3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835922
7-(4-bromo-2-chlorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599175
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
6-chlorospiro[2H-isoindole-3,4'-piperidine]-1-one
CID 84727449
1-(5-bromo-2-chlorophenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970117
1-(5-bromo-2-chlorophenyl)piperidin-4-one
CID 62915587
1-(5-bromo-2-methoxyphenyl)imidazolidine-2,4,5-trione
CID 54967851
7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one
CID 146650960
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
6-bromo-2,3-dihydroisoindol-1-one;cyclohexane
CID 168914120

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one?
The IUPAC name of 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one (CID 129116959) is 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one.
What is the SMILES notation for 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one?
The canonical SMILES for 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one is O=C1NC2(CC2)c2ccc(Br)cc2-n2ccc(Cl)c21.
What is the InChIKey of 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one?
The InChIKey is SOPBEMRRQVIUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O/c15-8-1-2-9-11(7-8)18-6-3-10(16)12(18)13(19)17-14(9)4-5-14/h1-3,6-7H,4-5H2,(H,17,19).
What are the key properties of 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one?
9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one has a molecular weight of 337.60 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-chlorospiro[5H-pyrrolo[1,2-a][1,4]benzodiazepine-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 129116959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).