(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite

C11H12ClNO2 — CID 20510054

IUPAC(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite
SMILESC#CCN(OOCl)c1c(C)cccc1C
InChIInChI=1S/C11H12ClNO2/c1-4-8-13(15-14-12)11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3
InChIKeyFDYKLXGMEFSNFE-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.76
Rot. Bonds4

About (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite

(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite (PubChem CID 20510054) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite.

Molecular Properties

Compound Name(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite
PubChem CID20510054
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite
SMILESC#CCN(OOCl)c1c(C)cccc1C
InChIInChI=1S/C11H12ClNO2/c1-4-8-13(15-14-12)11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3
InChIKeyFDYKLXGMEFSNFE-UHFFFAOYSA-N
XLogP2.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite?
The IUPAC name of (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite (CID 20510054) is (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite.
What is the SMILES notation for (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite?
The canonical SMILES for (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite is C#CCN(OOCl)c1c(C)cccc1C.
What is the InChIKey of (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite?
The InChIKey is FDYKLXGMEFSNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-4-8-13(15-14-12)11-9(2)6-5-7-10(11)3/h1,5-7H,8H2,2-3H3.
What are the key properties of (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite?
(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite has a molecular weight of 225.68 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite is sourced from PubChem (CID 20510054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).