(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C10H9BrN2O — CID 12868900

IUPAC(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-3,6-7H,4-5H2/b13-7+
InChIKeyAKKGRYDTZBJUBJ-NTUHNPAUSA-N
MW253.10 g/mol
LogP0.96
Rot. Bonds1

About (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 12868900) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID12868900
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-3,6-7H,4-5H2/b13-7+
InChIKeyAKKGRYDTZBJUBJ-NTUHNPAUSA-N
XLogP0.96
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
1-(3-bromophenyl)-N-prop-2-enylmethanimine
CID 101030035
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051
(2Z)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 12080111
(2E)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199807
(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 14933813
1-(3-bromophenyl)-N-butylmethanimine
CID 14971158
(2Z)-2-[(4-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 23658983
(2Z)-2-[(2-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 44190970
(1Z)-1-[(4-bromophenyl)methylidene]pyrazolidin-1-ium-2-ide
CID 134876675
(2Z,4S)-2-[(3-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925283
(2Z)-2-[(2-bromo-4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 176423532

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 12868900) is (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C/c2cccc(Br)c2)CC1.
What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is AKKGRYDTZBJUBJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)7-13-5-4-10(14)12-13/h1-3,6-7H,4-5H2/b13-7+.
What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 253.10 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 12868900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).