3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C20H19BrN2O2 — CID 42964276

IUPAC3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O2/c21-16-10-8-14(9-11-16)13-23-18(24)20(22-19(23)25)12-4-3-6-15-5-1-2-7-17(15)20/h1-2,5,7-11H,3-4,6,12-13H2,(H,22,25)
InChIKeyIQRBCSKEAORNOM-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.12
Rot. Bonds2

About 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 42964276) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
PubChem CID42964276
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O2/c21-16-10-8-14(9-11-16)13-23-18(24)20(22-19(23)25)12-4-3-6-15-5-1-2-7-17(15)20/h1-2,5,7-11H,3-4,6,12-13H2,(H,22,25)
InChIKeyIQRBCSKEAORNOM-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
(4S)-3'-[(4-chlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240509
3'-[(4-tert-butylphenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18228444
(3S)-3'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 51468020
(3S)-3'-[(3-bromophenyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2561255
(4S)-3'-[(3,4-dichlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2102939
(4S)-3'-[(4-propan-2-ylphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240566
(3S)-3'-[(4-tert-butylphenyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 40857295
(5R)-3'-[(3-nitrophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40897486
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 2705977
N-(4-bromophenyl)-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 3356130
3'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 42964488

Frequently Asked Questions

What is the IUPAC name of 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 42964276) is 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is O=C1NC2(CCCCc3ccccc32)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is IQRBCSKEAORNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c21-16-10-8-14(9-11-16)13-23-18(24)20(22-19(23)25)12-4-3-6-15-5-1-2-7-17(15)20/h1-2,5,7-11H,3-4,6,12-13H2,(H,22,25).
What are the key properties of 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 399.29 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 42964276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).