(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

C10H8BrNO — CID 98125266

IUPAC(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cccc(Br)c2[C@H]2C[C@H]12
InChIInChI=1S/C10H8BrNO/c11-7-2-1-3-8-9(7)5-4-6(5)10(13)12-8/h1-3,5-6H,4H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyICSDOBPACXLXLS-WDSKDSINSA-N
MW238.08 g/mol
LogP2.50
Rot. Bonds

About (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (PubChem CID 98125266) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.

Molecular Properties

Compound Name(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
PubChem CID98125266
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cccc(Br)c2[C@H]2C[C@H]12
InChIInChI=1S/C10H8BrNO/c11-7-2-1-3-8-9(7)5-4-6(5)10(13)12-8/h1-3,5-6H,4H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyICSDOBPACXLXLS-WDSKDSINSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-6-methyl-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499321
7-bromo-5-chloro-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499469
2-bromo-1a,6a-dihydro-1H-cyclopropa[a]inden-6-one
CID 142284629
2-[(4-bromo-2-oxo-1,3-dihydroindol-3-yl)amino]ethanesulfonamide
CID 43551820
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
5-bromo-4-methyl-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499141
4-bromo-3-(2-methylbutan-2-ylamino)-1,3-dihydroindol-2-one
CID 43824479
6-bromo-5-methyl-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499409
4-bromo-3-(1H-indol-3-yl)-1,3-dihydroindol-2-one
CID 155758572
4-bromo-3-[2-(4-fluorophenyl)ethylamino]-1,3-dihydroindol-2-one
CID 43191787
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
4-bromo-3-(2,4-difluoroanilino)-1,3-dihydroindol-2-one
CID 43195383

Frequently Asked Questions

What is the IUPAC name of (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The IUPAC name of (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (CID 98125266) is (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.
What is the SMILES notation for (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The canonical SMILES for (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is O=C1Nc2cccc(Br)c2[C@H]2C[C@H]12.
What is the InChIKey of (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The InChIKey is ICSDOBPACXLXLS-WDSKDSINSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-7-2-1-3-8-9(7)5-4-6(5)10(13)12-8/h1-3,5-6H,4H2,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one has a molecular weight of 238.08 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is sourced from PubChem (CID 98125266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).