(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one

C14H15BrO — CID 132551590

IUPAC(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
SMILESCC1C[C@H](Br)[C@@]2(CCC2=O)c2ccccc21
InChIInChI=1S/C14H15BrO/c1-9-8-12(15)14(7-6-13(14)16)11-5-3-2-4-10(9)11/h2-5,9,12H,6-8H2,1H3/t9?,12-,14+/m0/s1
InChIKeyNFOXQFGDBDZREX-RAYMKUHOSA-N
MW279.18 g/mol
LogP3.56
Rot. Bonds

About (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one

(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one (PubChem CID 132551590) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
PubChem CID132551590
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
SMILESCC1C[C@H](Br)[C@@]2(CCC2=O)c2ccccc21
InChIInChI=1S/C14H15BrO/c1-9-8-12(15)14(7-6-13(14)16)11-5-3-2-4-10(9)11/h2-5,9,12H,6-8H2,1H3/t9?,12-,14+/m0/s1
InChIKeyNFOXQFGDBDZREX-RAYMKUHOSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-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

(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
3-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
CID 102434641
1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
CID 115420993
(3R,4R)-8-cyclopropyl-3-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
CID 134965687
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339
1-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
CID 113306025
(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
CID 132551587
(1R,4R)-4-ethyl-1,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 97103179
(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-ol
CID 640582
(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-amine
CID 28502914
(4aS,9R,10aS)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492834
(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492833

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The IUPAC name of (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one (CID 132551590) is (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one.
What is the SMILES notation for (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The canonical SMILES for (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one is CC1C[C@H](Br)[C@@]2(CCC2=O)c2ccccc21.
What is the InChIKey of (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The InChIKey is NFOXQFGDBDZREX-RAYMKUHOSA-N. The full InChI is InChI=1S/C14H15BrO/c1-9-8-12(15)14(7-6-13(14)16)11-5-3-2-4-10(9)11/h2-5,9,12H,6-8H2,1H3/t9?,12-,14+/m0/s1.
What are the key properties of (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
(3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one has a molecular weight of 279.18 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-bromo-1-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 132551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).