2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

C13H10BrN3O4 — CID 7028523

IUPAC2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC#N
InChIInChI=1S/C13H10BrN3O4/c1-20-10-6-7(4-8(14)11(10)21-3-2-15)5-9-12(18)17-13(19)16-9/h4-6H,3H2,1H3,(H2,16,17,18,19)/b9-5+
InChIKeyFLGFNKIFXAPBHG-WEVVVXLNSA-N
MW352.14 g/mol
LogP1.54
Rot. Bonds4

About 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 7028523) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID7028523
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC#N
InChIInChI=1S/C13H10BrN3O4/c1-20-10-6-7(4-8(14)11(10)21-3-2-15)5-9-12(18)17-13(19)16-9/h4-6H,3H2,1H3,(H2,16,17,18,19)/b9-5+
InChIKeyFLGFNKIFXAPBHG-WEVVVXLNSA-N
XLogP1.54
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 1329690
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5293272
(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 760516
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 21215971
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 137035764
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297
2-[3-chloro-2-methoxy-5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
CID 6041870

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (CID 7028523) is 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is FLGFNKIFXAPBHG-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-20-10-6-7(4-8(14)11(10)21-3-2-15)5-9-12(18)17-13(19)16-9/h4-6H,3H2,1H3,(H2,16,17,18,19)/b9-5+.
What are the key properties of 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 352.14 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 7028523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).