2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one

C17H14O2 — CID 174646726

IUPAC2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one
SMILESCc1ccc(C(=O)C2=C3C=CC(=C2)C3=O)c(C)c1C
InChIInChI=1S/C17H14O2/c1-9-4-6-13(11(3)10(9)2)17(19)15-8-12-5-7-14(15)16(12)18/h4-8H,1-3H3
InChIKeyHLXOOZMGANXSEV-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.17
Rot. Bonds2

About 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one

2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one (PubChem CID 174646726) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one.

Molecular Properties

Compound Name2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one
PubChem CID174646726
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one
SMILESCc1ccc(C(=O)C2=C3C=CC(=C2)C3=O)c(C)c1C
InChIInChI=1S/C17H14O2/c1-9-4-6-13(11(3)10(9)2)17(19)15-8-12-5-7-14(15)16(12)18/h4-8H,1-3H3
InChIKeyHLXOOZMGANXSEV-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The IUPAC name of 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one (CID 174646726) is 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one.
What is the SMILES notation for 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The canonical SMILES for 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one is Cc1ccc(C(=O)C2=C3C=CC(=C2)C3=O)c(C)c1C.
What is the InChIKey of 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The InChIKey is HLXOOZMGANXSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-9-4-6-13(11(3)10(9)2)17(19)15-8-12-5-7-14(15)16(12)18/h4-8H,1-3H3.
What are the key properties of 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one has a molecular weight of 250.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethylbenzoyl)bicyclo[2.2.1]hepta-1,3,5-trien-7-one is sourced from PubChem (CID 174646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).