(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one

C10H10BrN2O+ — CID 54762872

IUPAC(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC/[N+](=C\c2ccccc2Br)N1
InChIInChI=1S/C10H9BrN2O/c11-9-4-2-1-3-8(9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2/p+1/b13-7+
InChIKeyBDEKKRSHRIWKPE-NTUHNPAUSA-O
MW254.11 g/mol
LogP1.32
Rot. Bonds1

About (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one

(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one (PubChem CID 54762872) has the molecular formula C10H10BrN2O+ and a molecular weight of 254.11 g/mol. Its IUPAC name is (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one
PubChem CID54762872
Molecular FormulaC10H10BrN2O+
Molecular Weight254.11 g/mol
Exact Mass253.00
IUPAC Name(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESO=C1CC/[N+](=C\c2ccccc2Br)N1
InChIInChI=1S/C10H9BrN2O/c11-9-4-2-1-3-8(9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2/p+1/b13-7+
InChIKeyBDEKKRSHRIWKPE-NTUHNPAUSA-O
XLogP1.32
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[(2-chlorophenyl)methylidene]pyrazolidin-1-ium-3-one
CID 131237789
1-[(2-chloro-6-fluorophenyl)methylidene]pyrazolidin-1-ium-3-one
CID 3815155
(5E)-5-[(2-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 807692
2-(2-bromophenyl)pyrrolidin-3-one;hydrochloride
CID 115051098
1-[(Z)-2-(2-bromophenyl)ethenyl]pyrrolidin-2-one
CID 56964850
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
2-bromobenzaldehyde;bromobenzene
CID 174648828
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3512133
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-2,6-dione
CID 66084652
(3E)-3-[(2-bromophenyl)methylidene]-1,4-dihydroquinolin-2-one
CID 143664927
2-(2-bromophenyl)ethenol
CID 174465941

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one?
The IUPAC name of (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one (CID 54762872) is (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one.
What is the SMILES notation for (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one?
The canonical SMILES for (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one is O=C1CC/[N+](=C\c2ccccc2Br)N1.
What is the InChIKey of (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one?
The InChIKey is BDEKKRSHRIWKPE-NTUHNPAUSA-O. The full InChI is InChI=1S/C10H9BrN2O/c11-9-4-2-1-3-8(9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2/p+1/b13-7+.
What are the key properties of (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one?
(1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one has a molecular weight of 254.11 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(2-bromophenyl)methylidene]pyrazolidin-1-ium-3-one is sourced from PubChem (CID 54762872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).