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'}

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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).