5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H13BrN2O4 — CID 2753626

IUPAC5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccc(Br)cc3)C(=O)C12)c1ccc2ccccc2c1
InChIInChI=1S/C22H13BrN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H
InChIKeyFWCNVJZIFZZVKR-UHFFFAOYSA-N
MW449.26 g/mol
LogP3.73
Rot. Bonds3

About 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2753626) has the molecular formula C22H13BrN2O4 and a molecular weight of 449.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2753626
Molecular FormulaC22H13BrN2O4
Molecular Weight449.26 g/mol
Exact Mass448.01
IUPAC Name5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccc(Br)cc3)C(=O)C12)c1ccc2ccccc2c1
InChIInChI=1S/C22H13BrN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H
InChIKeyFWCNVJZIFZZVKR-UHFFFAOYSA-N
XLogP3.73
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2753626) is 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NOC2C(=O)N(c3ccc(Br)cc3)C(=O)C12)c1ccc2ccccc2c1.
What is the InChIKey of 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FWCNVJZIFZZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H.
What are the key properties of 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 449.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2753626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).