2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile

C18H12BrN3O3 — CID 3416958

IUPAC2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C18H12BrN3O3/c19-15-11-12(6-7-16(15)25-9-8-20)10-14-17(23)21-22(18(14)24)13-4-2-1-3-5-13/h1-7,10-11H,9H2,(H,21,23)
InChIKeyLJIIXVGDRGBODJ-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.81
Rot. Bonds4

About 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile

2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 3416958) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
PubChem CID3416958
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C18H12BrN3O3/c19-15-11-12(6-7-16(15)25-9-8-20)10-14-17(23)21-22(18(14)24)13-4-2-1-3-5-13/h1-7,10-11H,9H2,(H,21,23)
InChIKeyLJIIXVGDRGBODJ-UHFFFAOYSA-N
XLogP2.81
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3886806
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69449010

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile (CID 3416958) is 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is LJIIXVGDRGBODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c19-15-11-12(6-7-16(15)25-9-8-20)10-14-17(23)21-22(18(14)24)13-4-2-1-3-5-13/h1-7,10-11H,9H2,(H,21,23).
What are the key properties of 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 398.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 3416958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).