N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide

C12H17NO6 — CID 54140831

IUPACN-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide
SMILESCOC(CC(OO)c1ccc(COO)cc1)NC=O
InChIInChI=1S/C12H17NO6/c1-17-12(13-8-14)6-11(19-16)10-4-2-9(3-5-10)7-18-15/h2-5,8,11-12,15-16H,6-7H2,1H3,(H,13,14)
InChIKeyOAYZBFRCSZCAJI-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.32
Rot. Bonds9

About N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide

N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide (PubChem CID 54140831) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide.

Molecular Properties

Compound NameN-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide
PubChem CID54140831
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC NameN-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide
SMILESCOC(CC(OO)c1ccc(COO)cc1)NC=O
InChIInChI=1S/C12H17NO6/c1-17-12(13-8-14)6-11(19-16)10-4-2-9(3-5-10)7-18-15/h2-5,8,11-12,15-16H,6-7H2,1H3,(H,13,14)
InChIKeyOAYZBFRCSZCAJI-UHFFFAOYSA-N
XLogP1.32
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide?
The IUPAC name of N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide (CID 54140831) is N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide.
What is the SMILES notation for N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide?
The canonical SMILES for N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide is COC(CC(OO)c1ccc(COO)cc1)NC=O.
What is the InChIKey of N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide?
The InChIKey is OAYZBFRCSZCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-17-12(13-8-14)6-11(19-16)10-4-2-9(3-5-10)7-18-15/h2-5,8,11-12,15-16H,6-7H2,1H3,(H,13,14).
What are the key properties of N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide?
N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide has a molecular weight of 271.27 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroperoxy-3-[4-(hydroperoxymethyl)phenyl]-1-methoxypropyl]formamide is sourced from PubChem (CID 54140831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).