(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C21H19BrO4 — CID 4861667

IUPAC(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H19BrO4/c1-19(2)20(3)10-11-21(19,17(24)16(20)23)18(25)26-14-9-8-12-6-4-5-7-13(12)15(14)22/h4-9H,10-11H2,1-3H3
InChIKeyHLHGEQBPQRRCKR-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.47
Rot. Bonds2

About (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861667) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861667
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H19BrO4/c1-19(2)20(3)10-11-21(19,17(24)16(20)23)18(25)26-14-9-8-12-6-4-5-7-13(12)15(14)22/h4-9H,10-11H2,1-3H3
InChIKeyHLHGEQBPQRRCKR-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861667) is (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(C(=O)C1=O)C2(C)C.
What is the InChIKey of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HLHGEQBPQRRCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-19(2)20(3)10-11-21(19,17(24)16(20)23)18(25)26-14-9-8-12-6-4-5-7-13(12)15(14)22/h4-9H,10-11H2,1-3H3.
What are the key properties of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 415.28 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).