2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid

C14H13BrN2O4 — CID 63633057

IUPAC2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2(CCc3cc(Br)ccc3C2)C1=O
InChIInChI=1S/C14H13BrN2O4/c15-10-2-1-9-6-14(4-3-8(9)5-10)12(20)17(7-11(18)19)13(21)16-14/h1-2,5H,3-4,6-7H2,(H,16,21)(H,18,19)
InChIKeyYQYKNZFXHBGGIT-UHFFFAOYSA-N
MW353.17 g/mol
LogP1.31
Rot. Bonds2

About 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid

2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid (PubChem CID 63633057) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid
PubChem CID63633057
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2(CCc3cc(Br)ccc3C2)C1=O
InChIInChI=1S/C14H13BrN2O4/c15-10-2-1-9-6-14(4-3-8(9)5-10)12(20)17(7-11(18)19)13(21)16-14/h1-2,5H,3-4,6-7H2,(H,16,21)(H,18,19)
InChIKeyYQYKNZFXHBGGIT-UHFFFAOYSA-N
XLogP1.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 64527960
N-(4-bromo-2-fluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 2701816
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N,N-diethylacetamide
CID 5162697
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-phenyl-N-propan-2-ylacetamide
CID 84601405
3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2710899
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-prop-2-enylacetamide
CID 84601367
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 57352291
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-propylacetamide
CID 84601373
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-(4-fluorophenyl)acetamide
CID 3662145
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-(3,3-diphenylpropyl)acetamide
CID 55304583
N-(2,6-dichlorophenyl)-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide
CID 112774177
3'-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 112774183

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid?
The IUPAC name of 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid (CID 63633057) is 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid is O=C(O)CN1C(=O)NC2(CCc3cc(Br)ccc3C2)C1=O.
What is the InChIKey of 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid?
The InChIKey is YQYKNZFXHBGGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-10-2-1-9-6-14(4-3-8(9)5-10)12(20)17(7-11(18)19)13(21)16-14/h1-2,5H,3-4,6-7H2,(H,16,21)(H,18,19).
What are the key properties of 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid?
2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid has a molecular weight of 353.17 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid is sourced from PubChem (CID 63633057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).