2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine

C18H22N2O5 — CID 90745872

IUPAC2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
SMILESC=Nc1ccc(C(C)COO)cc1.C=Nc1ccc(O)c(COO)c1
InChIInChI=1S/C10H13NO2.C8H9NO3/c1-8(7-13-12)9-3-5-10(11-2)6-4-9;1-9-7-2-3-8(10)6(4-7)5-12-11/h3-6,8,12H,2,7H2,1H3;2-4,10-11H,1,5H2
InChIKeyKMAOAUMNLZGNPB-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.33
Rot. Bonds7

About 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine

2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine (PubChem CID 90745872) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
PubChem CID90745872
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
SMILESC=Nc1ccc(C(C)COO)cc1.C=Nc1ccc(O)c(COO)c1
InChIInChI=1S/C10H13NO2.C8H9NO3/c1-8(7-13-12)9-3-5-10(11-2)6-4-9;1-9-7-2-3-8(10)6(4-7)5-12-11/h3-6,8,12H,2,7H2,1H3;2-4,10-11H,1,5H2
InChIKeyKMAOAUMNLZGNPB-UHFFFAOYSA-N
XLogP4.33
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The IUPAC name of 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine (CID 90745872) is 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine.
What is the SMILES notation for 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The canonical SMILES for 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine is C=Nc1ccc(C(C)COO)cc1.C=Nc1ccc(O)c(COO)c1.
What is the InChIKey of 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The InChIKey is KMAOAUMNLZGNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C8H9NO3/c1-8(7-13-12)9-3-5-10(11-2)6-4-9;1-9-7-2-3-8(10)6(4-7)5-12-11/h3-6,8,12H,2,7H2,1H3;2-4,10-11H,1,5H2.
What are the key properties of 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine has a molecular weight of 346.38 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine is sourced from PubChem (CID 90745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).