(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate

C11H12N2O — CID 13125404

IUPAC(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
SMILESC/C(Cc1ccccc1)=[N+]1\CC([O-])=N1
InChIInChI=1S/C11H12N2O/c1-9(13-8-11(14)12-13)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/b13-9-
InChIKeyKPFVLBOLTWXKCU-LCYFTJDESA-N
MW188.23 g/mol
LogP0.39
Rot. Bonds2

About (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate

(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate (PubChem CID 13125404) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
PubChem CID13125404
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
SMILESC/C(Cc1ccccc1)=[N+]1\CC([O-])=N1
InChIInChI=1S/C11H12N2O/c1-9(13-8-11(14)12-13)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/b13-9-
InChIKeyKPFVLBOLTWXKCU-LCYFTJDESA-N
XLogP0.39
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.39
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

Acetophenone, dimethylhydrazone
CID 6172446
2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
Acetophenone dimethyl hydrazone
CID 26048
acetophenone N-propylimine
CID 2755403
Dimethyl-(1-phenyl-ethylideneamino)-amine
CID 5360427
2-(1-Phenylethylideneamino)acetonitrile
CID 10419442
1-phenyl-N-propylpropan-2-imine
CID 11105880
(1E)-N-Ethyl-1-phenylethan-1-imine
CID 12347240
phenylacetone-N-methylimine
CID 15202073
4-phenyl-N-propan-2-ylbutan-2-imine
CID 54463156
4-phenyl-N-propylbutan-2-imine
CID 101462899
Methylamine, N-(1-methyl-3-phenylpropylidene)-
CID 544975

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate?
The IUPAC name of (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate (CID 13125404) is (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate.
What is the SMILES notation for (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate?
The canonical SMILES for (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate is C/C(Cc1ccccc1)=[N+]1\CC([O-])=N1.
What is the InChIKey of (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate?
The InChIKey is KPFVLBOLTWXKCU-LCYFTJDESA-N. The full InChI is InChI=1S/C11H12N2O/c1-9(13-8-11(14)12-13)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/b13-9-.
What are the key properties of (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate?
(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate has a molecular weight of 188.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 13125404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).