6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

C17H8Br2N2O3 — CID 22310249

IUPAC6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H8Br2N2O3/c18-11-3-1-9(2-4-11)15-20-21-16(24-15)13-8-10-7-12(19)5-6-14(10)23-17(13)22/h1-8H
InChIKeyWHTSYWOMMTXRIP-UHFFFAOYSA-N
MW448.07 g/mol
LogP5.03
Rot. Bonds2

About 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 22310249) has the molecular formula C17H8Br2N2O3 and a molecular weight of 448.07 g/mol. Its IUPAC name is 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID22310249
Molecular FormulaC17H8Br2N2O3
Molecular Weight448.07 g/mol
Exact Mass445.89
IUPAC Name6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H8Br2N2O3/c18-11-3-1-9(2-4-11)15-20-21-16(24-15)13-8-10-7-12(19)5-6-14(10)23-17(13)22/h1-8H
InChIKeyWHTSYWOMMTXRIP-UHFFFAOYSA-N
XLogP5.03
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.07
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
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CID 907410
6-methoxy-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 4006091
2-[4-(6-bromo-2-oxochromen-3-yl)phenoxy]acetamide
CID 42536387
6-bromo-3-methylchromen-2-one
CID 14956088
6-chloro-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 1119335
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
6-bromo-3-ethylchromen-2-one
CID 53243812
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1119356
2-(4-bromophenyl)-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 687082
2-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 6463631
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 22310249) is 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is WHTSYWOMMTXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2N2O3/c18-11-3-1-9(2-4-11)15-20-21-16(24-15)13-8-10-7-12(19)5-6-14(10)23-17(13)22/h1-8H.
What are the key properties of 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 448.07 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 22310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).