3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C9H18ClN2OP — CID 2734844

IUPAC3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N
InChIInChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h8-9H,5,7H2,1-4H3
InChIKeyQWTBDIBOOIAZEF-UHFFFAOYSA-N
MW236.68 g/mol
LogP3.50
Rot. Bonds6

About 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 2734844) has the molecular formula C9H18ClN2OP and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID2734844
Molecular FormulaC9H18ClN2OP
Molecular Weight236.68 g/mol
Exact Mass236.08
IUPAC Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N
InChIInChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h8-9H,5,7H2,1-4H3
InChIKeyQWTBDIBOOIAZEF-UHFFFAOYSA-N
XLogP3.50
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 2734844) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(Cl)OCCC#N.
What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is QWTBDIBOOIAZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h8-9H,5,7H2,1-4H3.
What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 236.68 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 2734844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).