4-bromo-4,4a-dihydrobenzo[c]chromen-6-one

C13H9BrO2 — CID 121242493

IUPAC4-bromo-4,4a-dihydrobenzo[c]chromen-6-one
SMILESO=C1OC2C(=CC=CC2Br)c2ccccc21
InChIInChI=1S/C13H9BrO2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)16-12(9)11/h1-7,11-12H
InChIKeyLPFFYZWZKVLRCZ-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.94
Rot. Bonds

About 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one

4-bromo-4,4a-dihydrobenzo[c]chromen-6-one (PubChem CID 121242493) has the molecular formula C13H9BrO2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-bromo-4,4a-dihydrobenzo[c]chromen-6-one
PubChem CID121242493
Molecular FormulaC13H9BrO2
Molecular Weight277.12 g/mol
Exact Mass275.98
IUPAC Name4-bromo-4,4a-dihydrobenzo[c]chromen-6-one
SMILESO=C1OC2C(=CC=CC2Br)c2ccccc21
InChIInChI=1S/C13H9BrO2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)16-12(9)11/h1-7,11-12H
InChIKeyLPFFYZWZKVLRCZ-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one?
The IUPAC name of 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one (CID 121242493) is 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one.
What is the SMILES notation for 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one?
The canonical SMILES for 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one is O=C1OC2C(=CC=CC2Br)c2ccccc21.
What is the InChIKey of 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one?
The InChIKey is LPFFYZWZKVLRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)16-12(9)11/h1-7,11-12H.
What are the key properties of 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one?
4-bromo-4,4a-dihydrobenzo[c]chromen-6-one has a molecular weight of 277.12 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4a-dihydrobenzo[c]chromen-6-one is sourced from PubChem (CID 121242493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).