(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate

C15H11BrN2O — CID 13017062

IUPAC(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C(/c2ccccc2)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H11BrN2O/c16-13-8-6-12(7-9-13)15(18-10-14(19)17-18)11-4-2-1-3-5-11/h1-9H,10H2/b18-15-
InChIKeyHSEBFFFPOIVYFG-SDXDJHTJSA-N
MW315.17 g/mol
LogP1.99
Rot. Bonds2

About (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate

(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate (PubChem CID 13017062) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate
PubChem CID13017062
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C(/c2ccccc2)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H11BrN2O/c16-13-8-6-12(7-9-13)15(18-10-14(19)17-18)11-4-2-1-3-5-11/h1-9H,10H2/b18-15-
InChIKeyHSEBFFFPOIVYFG-SDXDJHTJSA-N
XLogP1.99
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate?
The IUPAC name of (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate (CID 13017062) is (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate.
What is the SMILES notation for (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate?
The canonical SMILES for (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate is [O-]C1=N/[N+](=C(/c2ccccc2)c2ccc(Br)cc2)C1.
What is the InChIKey of (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate?
The InChIKey is HSEBFFFPOIVYFG-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H11BrN2O/c16-13-8-6-12(7-9-13)15(18-10-14(19)17-18)11-4-2-1-3-5-11/h1-9H,10H2/b18-15-.
What are the key properties of (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate?
(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate has a molecular weight of 315.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 13017062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).