2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile

C14H16N4O — CID 132571786

IUPAC2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile
SMILESCC(C)(CC(C#N)CN=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C14H16N4O/c1-14(2,8-11(9-15)10-17-18-16)13(19)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3
InChIKeyDHEWXJJQQGKKNA-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.74
Rot. Bonds6

About 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile

2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile (PubChem CID 132571786) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile
PubChem CID132571786
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile
SMILESCC(C)(CC(C#N)CN=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C14H16N4O/c1-14(2,8-11(9-15)10-17-18-16)13(19)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3
InChIKeyDHEWXJJQQGKKNA-UHFFFAOYSA-N
XLogP3.74
TPSA89.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
CID 174530653
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
2-azido-1-phenylethanone;ethane
CID 90958641
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(2S)-3-azido-2-(2-methylphenyl)propanenitrile
CID 134968479
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
CID 153490086
1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate
CID 135209704
tert-butyl N-(2-azidoethyl)-N-benzhydrylcarbamate
CID 91325378
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile?
The IUPAC name of 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile (CID 132571786) is 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile.
What is the SMILES notation for 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile?
The canonical SMILES for 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile is CC(C)(CC(C#N)CN=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile?
The InChIKey is DHEWXJJQQGKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-14(2,8-11(9-15)10-17-18-16)13(19)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3.
What are the key properties of 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile?
2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile has a molecular weight of 256.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 132571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).