(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane

C19H26Cl2N2O3 — CID 172952915

IUPAC(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane
SMILESC.CC(C)(C)OCl.O/N=C(/Cl)c1ccccc1.O/N=C\c1ccccc1
InChIInChI=1S/C7H6ClNO.C7H7NO.C4H9ClO.CH4/c8-7(9-10)6-4-2-1-3-5-6;9-8-6-7-4-2-1-3-5-7;1-4(2,3)6-5;/h1-5,10H;1-6,9H;1-3H3;1H4/b9-7+;8-6-;;
InChIKeyHWWVASZZDGQIAW-CTWWGPNDSA-N
MW401.33 g/mol
LogP6.15
Rot. Bonds2

About (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane

(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane (PubChem CID 172952915) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane.

Molecular Properties

Compound Name(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane
PubChem CID172952915
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Name(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane
SMILESC.CC(C)(C)OCl.O/N=C(/Cl)c1ccccc1.O/N=C\c1ccccc1
InChIInChI=1S/C7H6ClNO.C7H7NO.C4H9ClO.CH4/c8-7(9-10)6-4-2-1-3-5-6;9-8-6-7-4-2-1-3-5-7;1-4(2,3)6-5;/h1-5,10H;1-6,9H;1-3H3;1H4/b9-7+;8-6-;;
InChIKeyHWWVASZZDGQIAW-CTWWGPNDSA-N
XLogP6.15
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane?
The IUPAC name of (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane (CID 172952915) is (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane.
What is the SMILES notation for (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane?
The canonical SMILES for (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane is C.CC(C)(C)OCl.O/N=C(/Cl)c1ccccc1.O/N=C\c1ccccc1.
What is the InChIKey of (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane?
The InChIKey is HWWVASZZDGQIAW-CTWWGPNDSA-N. The full InChI is InChI=1S/C7H6ClNO.C7H7NO.C4H9ClO.CH4/c8-7(9-10)6-4-2-1-3-5-6;9-8-6-7-4-2-1-3-5-7;1-4(2,3)6-5;/h1-5,10H;1-6,9H;1-3H3;1H4/b9-7+;8-6-;;.
What are the key properties of (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane?
(NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane has a molecular weight of 401.33 g/mol, XLogP of 6.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-benzylidenehydroxylamine;tert-butyl hypochlorite;(E)-N-hydroxybenzenecarboximidoyl chloride;methane is sourced from PubChem (CID 172952915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).