3-bromobenzo[c]chromen-6-one

C13H7BrO2 — CID 118142622

IUPAC3-bromobenzo[c]chromen-6-one
SMILESO=c1oc2cc(Br)ccc2c2ccccc12
InChIInChI=1S/C13H7BrO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H
InChIKeyYAMKSWJWDNMZSW-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.71
Rot. Bonds

About 3-bromobenzo[c]chromen-6-one

3-bromobenzo[c]chromen-6-one (PubChem CID 118142622) has the molecular formula C13H7BrO2 and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-bromobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-bromobenzo[c]chromen-6-one
PubChem CID118142622
Molecular FormulaC13H7BrO2
Molecular Weight275.10 g/mol
Exact Mass273.96
IUPAC Name3-bromobenzo[c]chromen-6-one
SMILESO=c1oc2cc(Br)ccc2c2ccccc12
InChIInChI=1S/C13H7BrO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H
InChIKeyYAMKSWJWDNMZSW-UHFFFAOYSA-N
XLogP3.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzo[c]chromen-6-one?
The IUPAC name of 3-bromobenzo[c]chromen-6-one (CID 118142622) is 3-bromobenzo[c]chromen-6-one.
What is the SMILES notation for 3-bromobenzo[c]chromen-6-one?
The canonical SMILES for 3-bromobenzo[c]chromen-6-one is O=c1oc2cc(Br)ccc2c2ccccc12.
What is the InChIKey of 3-bromobenzo[c]chromen-6-one?
The InChIKey is YAMKSWJWDNMZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H.
What are the key properties of 3-bromobenzo[c]chromen-6-one?
3-bromobenzo[c]chromen-6-one has a molecular weight of 275.10 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzo[c]chromen-6-one is sourced from PubChem (CID 118142622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).