naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C21H21BrO3 — CID 4861684

IUPACnaphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4ccccc34)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C21H21BrO3/c1-19(2)20(3)11-12-21(19,16(22)17(20)23)18(24)25-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3
InChIKeyYGHHWUCTNCOJMD-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.90
Rot. Bonds2

About naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861684) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 g/mol. Its IUPAC name is naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861684
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
IUPAC Namenaphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4ccccc34)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C21H21BrO3/c1-19(2)20(3)11-12-21(19,16(22)17(20)23)18(24)25-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3
InChIKeyYGHHWUCTNCOJMD-UHFFFAOYSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

2-Naphthyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptanecarboxylate
CID 2983661
2-Naphthyl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 2949544
(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3813336
[(8R,9S,13S,14S,16R)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7061335
[(8R,9S,13S,14S)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22811167
Naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate
CID 59616103
Naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68912073
Naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172698006
Naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172749706
Anthracen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172777840
[(8R,9R,13S,14R,16S)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 1770705
naphthalen-2-yl (1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 1811762

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861684) is naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3cccc4ccccc34)(C(Br)C1=O)C2(C)C.
What is the InChIKey of naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YGHHWUCTNCOJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO3/c1-19(2)20(3)11-12-21(19,16(22)17(20)23)18(24)25-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16H,11-12H2,1-3H3.
What are the key properties of naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).