2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate

C13H16N2O — CID 134924557

IUPAC2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate
SMILESCC(C)(C)C(c1ccccc1)=[N+]1CC([O-])=N1
InChIInChI=1S/C13H16N2O/c1-13(2,3)12(15-9-11(16)14-15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDKKWHWKLSPTYHK-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.22
Rot. Bonds1

About 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate

2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate (PubChem CID 134924557) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate
PubChem CID134924557
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate
SMILESCC(C)(C)C(c1ccccc1)=[N+]1CC([O-])=N1
InChIInChI=1S/C13H16N2O/c1-13(2,3)12(15-9-11(16)14-15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDKKWHWKLSPTYHK-UHFFFAOYSA-N
XLogP1.22
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.22
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

2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
2-Ethoxy-N-(2-methyl-1-phenylpropylidene)ethanamine
CID 14402796
N-methyl-N-[(E)-1-phenylpentylideneamino]methanamine
CID 12503107
(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
CID 12869034
(2E)-2-(1-phenylethylidene)-3H-diazet-2-ium-4-olate
CID 12869044
(2Z)-2-(1-phenylethylidene)-3H-diazet-2-ium-4-olate
CID 12869046
2-(1,3-diphenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
CID 12869048
2-benzhydrylidene-3-methyl-3H-diazet-2-ium-4-olate
CID 13016315
2-Benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate
CID 13017092
2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate
CID 13017096
1-Benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate
CID 13125394
(2E)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
CID 13125402

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate?
The IUPAC name of 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate (CID 134924557) is 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate.
What is the SMILES notation for 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate?
The canonical SMILES for 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate is CC(C)(C)C(c1ccccc1)=[N+]1CC([O-])=N1.
What is the InChIKey of 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate?
The InChIKey is DKKWHWKLSPTYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)12(15-9-11(16)14-15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate?
2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate has a molecular weight of 216.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 134924557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).