3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile

C9H16N4 — CID 170049043

IUPAC3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile
SMILES[H]/N=C/C(C)(C)/N=N/CC(C)(C)C#N
InChIInChI=1S/C9H16N4/c1-8(2,5-10)7-12-13-9(3,4)6-11/h6,11H,7H2,1-4H3/b11-6+,13-12+
InChIKeyDVIPWTMYDZHOIK-BPLLCVTGSA-N
MW180.25 g/mol
LogP2.42
Rot. Bonds4

About 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile

3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile (PubChem CID 170049043) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile
PubChem CID170049043
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile
SMILES[H]/N=C/C(C)(C)/N=N/CC(C)(C)C#N
InChIInChI=1S/C9H16N4/c1-8(2,5-10)7-12-13-9(3,4)6-11/h6,11H,7H2,1-4H3/b11-6+,13-12+
InChIKeyDVIPWTMYDZHOIK-BPLLCVTGSA-N
XLogP2.42
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile (CID 170049043) is 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile is [H]/N=C/C(C)(C)/N=N/CC(C)(C)C#N.
What is the InChIKey of 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile?
The InChIKey is DVIPWTMYDZHOIK-BPLLCVTGSA-N. The full InChI is InChI=1S/C9H16N4/c1-8(2,5-10)7-12-13-9(3,4)6-11/h6,11H,7H2,1-4H3/b11-6+,13-12+.
What are the key properties of 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile?
3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile has a molecular weight of 180.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-imino-2-methylpropan-2-yl)diazenyl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170049043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).