6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one

C14H13BrFNO2 — CID 131741310

IUPAC6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one
SMILESCC1(C)COc2ccc(Br)cc2C12C=C(F)C(=O)N2
InChIInChI=1S/C14H13BrFNO2/c1-13(2)7-19-11-4-3-8(15)5-9(11)14(13)6-10(16)12(18)17-14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQGSYUIWMEDCMBJ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.05
Rot. Bonds

About 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one

6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one (PubChem CID 131741310) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one.

Molecular Properties

Compound Name6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one
PubChem CID131741310
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one
SMILESCC1(C)COc2ccc(Br)cc2C12C=C(F)C(=O)N2
InChIInChI=1S/C14H13BrFNO2/c1-13(2)7-19-11-4-3-8(15)5-9(11)14(13)6-10(16)12(18)17-14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQGSYUIWMEDCMBJ-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 11335493
N-(6-Bromo-3,3-dimethyl-4-vinylchroman-4-yl)-2-fluoroacrylamide
CID 89500188
CID 118597099
CID 118597099
5-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 130319527
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
CID 8323264
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
CID 8323268
6-bromo-N-[1-(4-fluorophenyl)ethyl]-2H-chromene-3-carboxamide
CID 24616207
6-bromo-N-[1-(2-fluorophenyl)ethyl]-2H-chromene-3-carboxamide
CID 24616278
6-bromo-N-[1-(3,4-difluorophenyl)ethyl]-2H-chromene-3-carboxamide
CID 24616289
6-bromo-N-[1-(2,4-difluorophenyl)ethyl]-2H-chromene-3-carboxamide
CID 24618010
(E)-3-(5-bromo-2-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 46817201
(E)-N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 56001311

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one?
The IUPAC name of 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one (CID 131741310) is 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one.
What is the SMILES notation for 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one?
The canonical SMILES for 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one is CC1(C)COc2ccc(Br)cc2C12C=C(F)C(=O)N2.
What is the InChIKey of 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one?
The InChIKey is QGSYUIWMEDCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-13(2)7-19-11-4-3-8(15)5-9(11)14(13)6-10(16)12(18)17-14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one?
6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one has a molecular weight of 326.17 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-3-fluoro-3',3'-dimethylspiro[1H-pyrrole-5,4'-2H-chromene]-2-one is sourced from PubChem (CID 131741310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).