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

C21H21BrO3 — CID 4861607

IUPAC(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(CC1=O)C2(C)C
InChIInChI=1S/C21H21BrO3/c1-19(2)20(3)10-11-21(19,12-16(20)23)18(24)25-15-9-8-13-6-4-5-7-14(13)17(15)22/h4-9H,10-12H2,1-3H3
InChIKeyPYRWHJJOBCYUSE-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.29
Rot. Bonds2

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

(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861607) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861607
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
IUPAC Name(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(CC1=O)C2(C)C
InChIInChI=1S/C21H21BrO3/c1-19(2)20(3)10-11-21(19,12-16(20)23)18(24)25-15-9-8-13-6-4-5-7-14(13)17(15)22/h4-9H,10-12H2,1-3H3
InChIKeyPYRWHJJOBCYUSE-UHFFFAOYSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861607) is (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3ccc4ccccc4c3Br)(CC1=O)C2(C)C.
What is the InChIKey of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PYRWHJJOBCYUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO3/c1-19(2)20(3)10-11-21(19,12-16(20)23)18(24)25-15-9-8-13-6-4-5-7-14(13)17(15)22/h4-9H,10-12H2,1-3H3.
What are the key properties of (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).