(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate

C9H8N2O — CID 12869034

IUPAC(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C1
InChIInChI=1S/C9H8N2O/c12-9-7-11(10-9)6-8-4-2-1-3-5-8/h1-6H,7H2/b11-6-
InChIKeyFEBDHPHEOOJLCE-WDZFZDKYSA-N
MW160.18 g/mol
LogP-0.19
Rot. Bonds1

About (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate

(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate (PubChem CID 12869034) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
PubChem CID12869034
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C1
InChIInChI=1S/C9H8N2O/c12-9-7-11(10-9)6-8-4-2-1-3-5-8/h1-6H,7H2/b11-6-
InChIKeyFEBDHPHEOOJLCE-WDZFZDKYSA-N
XLogP-0.19
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 5-0.19
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

Methanamine, N-(phenylmethylene)-
CID 73954
Ethanamine, N-(phenylmethylene)-
CID 111239
N-Benzylidenepropylamine
CID 250250
(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
2-[(Phenylmethylene)amino]ethanol
CID 97677
2-Propen-1-amine, N-(phenylmethylene)-
CID 144271
Benzaldehyde N,N-dimethylhydrazone
CID 9569654
AC1Nybhi
CID 5875398
Benzylideneaminoacetonitrile
CID 588729
(2Z)-2-[(2-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11148217
(2Z)-2-[(4-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11974384

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate?
The IUPAC name of (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate (CID 12869034) is (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate.
What is the SMILES notation for (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate?
The canonical SMILES for (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate is [O-]C1=N/[N+](=C\c2ccccc2)C1.
What is the InChIKey of (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate?
The InChIKey is FEBDHPHEOOJLCE-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H8N2O/c12-9-7-11(10-9)6-8-4-2-1-3-5-8/h1-6H,7H2/b11-6-.
What are the key properties of (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate?
(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate has a molecular weight of 160.18 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 12869034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).