4-amino-3-dimethylphosphorylbenzonitrile

C9H11N2OP — CID 162361781

IUPAC4-amino-3-dimethylphosphorylbenzonitrile
SMILESCP(C)(=O)c1cc(C#N)ccc1N
InChIInChI=1S/C9H11N2OP/c1-13(2,12)9-5-7(6-10)3-4-8(9)11/h3-5H,11H2,1-2H3
InChIKeyBGPHPADTKVACFN-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.39
Rot. Bonds1

About 4-amino-3-dimethylphosphorylbenzonitrile

4-amino-3-dimethylphosphorylbenzonitrile (PubChem CID 162361781) has the molecular formula C9H11N2OP and a molecular weight of 194.17 g/mol. Its IUPAC name is 4-amino-3-dimethylphosphorylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-dimethylphosphorylbenzonitrile
PubChem CID162361781
Molecular FormulaC9H11N2OP
Molecular Weight194.17 g/mol
Exact Mass194.06
IUPAC Name4-amino-3-dimethylphosphorylbenzonitrile
SMILESCP(C)(=O)c1cc(C#N)ccc1N
InChIInChI=1S/C9H11N2OP/c1-13(2,12)9-5-7(6-10)3-4-8(9)11/h3-5H,11H2,1-2H3
InChIKeyBGPHPADTKVACFN-UHFFFAOYSA-N
XLogP1.39
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-amino-3-nitrobenzonitrile
CID 595901
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
3-amino-6-dimethylphosphorylpyridine-2-carbonitrile
CID 167459534
4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-dimethylphosphorylbenzonitrile?
The IUPAC name of 4-amino-3-dimethylphosphorylbenzonitrile (CID 162361781) is 4-amino-3-dimethylphosphorylbenzonitrile.
What is the SMILES notation for 4-amino-3-dimethylphosphorylbenzonitrile?
The canonical SMILES for 4-amino-3-dimethylphosphorylbenzonitrile is CP(C)(=O)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-dimethylphosphorylbenzonitrile?
The InChIKey is BGPHPADTKVACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2OP/c1-13(2,12)9-5-7(6-10)3-4-8(9)11/h3-5H,11H2,1-2H3.
What are the key properties of 4-amino-3-dimethylphosphorylbenzonitrile?
4-amino-3-dimethylphosphorylbenzonitrile has a molecular weight of 194.17 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-dimethylphosphorylbenzonitrile is sourced from PubChem (CID 162361781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).