2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C18H12BrN3O3 — CID 5213831

IUPAC2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=C2NC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H12BrN3O3/c19-14-7-11(8-15-17(23)22-18(24)21-15)5-6-16(14)25-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyYNGMAPPWNDIWRE-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.08
Rot. Bonds4

About 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 5213831) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID5213831
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=C2NC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H12BrN3O3/c19-14-7-11(8-15-17(23)22-18(24)21-15)5-6-16(14)25-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyYNGMAPPWNDIWRE-UHFFFAOYSA-N
XLogP3.08
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5Z)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 22777923
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 21370036
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2283639
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 7326384
2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile
CID 4008365
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1019114
2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 136715234
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126053628
5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880636
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126013438

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 5213831) is 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(C=C2NC(=O)NC2=O)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is YNGMAPPWNDIWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c19-14-7-11(8-15-17(23)22-18(24)21-15)5-6-16(14)25-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23,24).
What are the key properties of 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 398.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 5213831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).