1-bromo-3,4-difluorobenzo[c]chromen-6-one

C13H5BrF2O2 — CID 141227878

IUPAC1-bromo-3,4-difluorobenzo[c]chromen-6-one
SMILESO=c1oc2c(F)c(F)cc(Br)c2c2ccccc12
InChIInChI=1S/C13H5BrF2O2/c14-8-5-9(15)11(16)12-10(8)6-3-1-2-4-7(6)13(17)18-12/h1-5H
InChIKeyVJMDOLVXQOEPQI-UHFFFAOYSA-N
MW311.08 g/mol
LogP3.99
Rot. Bonds

About 1-bromo-3,4-difluorobenzo[c]chromen-6-one

1-bromo-3,4-difluorobenzo[c]chromen-6-one (PubChem CID 141227878) has the molecular formula C13H5BrF2O2 and a molecular weight of 311.08 g/mol. Its IUPAC name is 1-bromo-3,4-difluorobenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-bromo-3,4-difluorobenzo[c]chromen-6-one
PubChem CID141227878
Molecular FormulaC13H5BrF2O2
Molecular Weight311.08 g/mol
Exact Mass309.94
IUPAC Name1-bromo-3,4-difluorobenzo[c]chromen-6-one
SMILESO=c1oc2c(F)c(F)cc(Br)c2c2ccccc12
InChIInChI=1S/C13H5BrF2O2/c14-8-5-9(15)11(16)12-10(8)6-3-1-2-4-7(6)13(17)18-12/h1-5H
InChIKeyVJMDOLVXQOEPQI-UHFFFAOYSA-N
XLogP3.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
8-amino-7-bromo-4-fluorobenzo[c]chromen-6-one
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CID 918806
8-fluoro-9-methylbenzo[c]chromen-6-one
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4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid
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CID 132514470
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CID 11379597

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-difluorobenzo[c]chromen-6-one?
The IUPAC name of 1-bromo-3,4-difluorobenzo[c]chromen-6-one (CID 141227878) is 1-bromo-3,4-difluorobenzo[c]chromen-6-one.
What is the SMILES notation for 1-bromo-3,4-difluorobenzo[c]chromen-6-one?
The canonical SMILES for 1-bromo-3,4-difluorobenzo[c]chromen-6-one is O=c1oc2c(F)c(F)cc(Br)c2c2ccccc12.
What is the InChIKey of 1-bromo-3,4-difluorobenzo[c]chromen-6-one?
The InChIKey is VJMDOLVXQOEPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF2O2/c14-8-5-9(15)11(16)12-10(8)6-3-1-2-4-7(6)13(17)18-12/h1-5H.
What are the key properties of 1-bromo-3,4-difluorobenzo[c]chromen-6-one?
1-bromo-3,4-difluorobenzo[c]chromen-6-one has a molecular weight of 311.08 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-difluorobenzo[c]chromen-6-one is sourced from PubChem (CID 141227878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).