7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

C14H19BrO3 — CID 175484768

IUPAC7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(C3(Br)CCCCC3)CCCCC12
InChIInChI=1S/C14H19BrO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2
InChIKeyXXFWBUHZGMRFLM-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.34
Rot. Bonds1

About 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 175484768) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID175484768
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(C3(Br)CCCCC3)CCCCC12
InChIInChI=1S/C14H19BrO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2
InChIKeyXXFWBUHZGMRFLM-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 175484768) is 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2(C3(Br)CCCCC3)CCCCC12.
What is the InChIKey of 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is XXFWBUHZGMRFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2.
What are the key properties of 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 315.21 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(1-bromocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 175484768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).