(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid

C9H18ClN2O3P — CID 54084108

IUPAC(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OOCC(Cl)C#N
InChIInChI=1S/C9H18ClN2O3P/c1-7(2)12(8(3)4)16(13)15-14-6-9(10)5-11/h7-9,13H,6H2,1-4H3
InChIKeyMPESKKDRBAIFOV-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.40
Rot. Bonds7

About (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid

(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 54084108) has the molecular formula C9H18ClN2O3P and a molecular weight of 268.68 g/mol. Its IUPAC name is (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID54084108
Molecular FormulaC9H18ClN2O3P
Molecular Weight268.68 g/mol
Exact Mass268.07
IUPAC Name(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OOCC(Cl)C#N
InChIInChI=1S/C9H18ClN2O3P/c1-7(2)12(8(3)4)16(13)15-14-6-9(10)5-11/h7-9,13H,6H2,1-4H3
InChIKeyMPESKKDRBAIFOV-UHFFFAOYSA-N
XLogP2.40
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid (CID 54084108) is (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid is CC(C)N(C(C)C)P(O)OOCC(Cl)C#N.
What is the InChIKey of (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is MPESKKDRBAIFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2O3P/c1-7(2)12(8(3)4)16(13)15-14-6-9(10)5-11/h7-9,13H,6H2,1-4H3.
What are the key properties of (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid?
(2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 268.68 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-cyanoethyl)peroxy-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 54084108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).