2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile

C9H12NP — CID 142170610

IUPAC2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile
SMILESCC1=C(C)PC(CC#N)C=C1
InChIInChI=1S/C9H12NP/c1-7-3-4-9(5-6-10)11-8(7)2/h3-4,9,11H,5H2,1-2H3
InChIKeyAGJMINSWFHZBKH-UHFFFAOYSA-N
MW165.18 g/mol
LogP2.81
Rot. Bonds1

About 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile

2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile (PubChem CID 142170610) has the molecular formula C9H12NP and a molecular weight of 165.18 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile
PubChem CID142170610
Molecular FormulaC9H12NP
Molecular Weight165.18 g/mol
Exact Mass165.07
IUPAC Name2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile
SMILESCC1=C(C)PC(CC#N)C=C1
InChIInChI=1S/C9H12NP/c1-7-3-4-9(5-6-10)11-8(7)2/h3-4,9,11H,5H2,1-2H3
InChIKeyAGJMINSWFHZBKH-UHFFFAOYSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile?
The IUPAC name of 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile (CID 142170610) is 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile?
The canonical SMILES for 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile is CC1=C(C)PC(CC#N)C=C1.
What is the InChIKey of 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile?
The InChIKey is AGJMINSWFHZBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NP/c1-7-3-4-9(5-6-10)11-8(7)2/h3-4,9,11H,5H2,1-2H3.
What are the key properties of 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile?
2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile has a molecular weight of 165.18 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile is sourced from PubChem (CID 142170610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).