(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide

C12H15N3O — CID 134894059

IUPAC(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide
SMILESCC(C)(C)/C(C#[N+][O-])=N/Nc1ccccc1
InChIInChI=1S/C12H15N3O/c1-12(2,3)11(9-13-16)15-14-10-7-5-4-6-8-10/h4-8,14H,1-3H3/b15-11+
InChIKeyCVPRRSUYLYGAOM-RVDMUPIBSA-N
MW217.27 g/mol
LogP3.33
Rot. Bonds2

About (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide

(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide (PubChem CID 134894059) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide.

Molecular Properties

Compound Name(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide
PubChem CID134894059
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide
SMILESCC(C)(C)/C(C#[N+][O-])=N/Nc1ccccc1
InChIInChI=1S/C12H15N3O/c1-12(2,3)11(9-13-16)15-14-10-7-5-4-6-8-10/h4-8,14H,1-3H3/b15-11+
InChIKeyCVPRRSUYLYGAOM-RVDMUPIBSA-N
XLogP3.33
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide?
The IUPAC name of (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide (CID 134894059) is (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide.
What is the SMILES notation for (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide?
The canonical SMILES for (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide is CC(C)(C)/C(C#[N+][O-])=N/Nc1ccccc1.
What is the InChIKey of (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide?
The InChIKey is CVPRRSUYLYGAOM-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)11(9-13-16)15-14-10-7-5-4-6-8-10/h4-8,14H,1-3H3/b15-11+.
What are the key properties of (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide?
(2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide has a molecular weight of 217.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,3-dimethyl-2-(phenylhydrazinylidene)butanenitrile oxide is sourced from PubChem (CID 134894059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).