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

C9H16ClN2OP — CID 142728419

IUPAC3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile
SMILESCC(C)N(C(C)C)P(Cl)OC=CC#N
InChIInChI=1S/C9H16ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h5,7-9H,1-4H3
InChIKeyJKRFBHZRFUYKMF-UHFFFAOYSA-N
MW234.67 g/mol
LogP3.62
Rot. Bonds5

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

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile (PubChem CID 142728419) has the molecular formula C9H16ClN2OP and a molecular weight of 234.67 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile.

Molecular Properties

Compound Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile
PubChem CID142728419
Molecular FormulaC9H16ClN2OP
Molecular Weight234.67 g/mol
Exact Mass234.07
IUPAC Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile
SMILESCC(C)N(C(C)C)P(Cl)OC=CC#N
InChIInChI=1S/C9H16ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h5,7-9H,1-4H3
InChIKeyJKRFBHZRFUYKMF-UHFFFAOYSA-N
XLogP3.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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]oxyprop-2-enenitrile?
The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile (CID 142728419) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile.
What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile?
The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile is CC(C)N(C(C)C)P(Cl)OC=CC#N.
What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile?
The InChIKey is JKRFBHZRFUYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h5,7-9H,1-4H3.
What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile?
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxyprop-2-enenitrile has a molecular weight of 234.67 g/mol, XLogP of 3.62, 5 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]oxyprop-2-enenitrile is sourced from PubChem (CID 142728419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).