aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol

C8H13NO4 — CID 163502679

IUPACaminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
SMILESCOC1=CC=C(OC(O)ON)CC1
InChIInChI=1S/C8H13NO4/c1-11-6-2-4-7(5-3-6)12-8(10)13-9/h2,4,8,10H,3,5,9H2,1H3
InChIKeyCWBPMPTUTNHSCO-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.38
Rot. Bonds4

About aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol

aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol (PubChem CID 163502679) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol.

Molecular Properties

Compound Nameaminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
PubChem CID163502679
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Nameaminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
SMILESCOC1=CC=C(OC(O)ON)CC1
InChIInChI=1S/C8H13NO4/c1-11-6-2-4-7(5-3-6)12-8(10)13-9/h2,4,8,10H,3,5,9H2,1H3
InChIKeyCWBPMPTUTNHSCO-UHFFFAOYSA-N
XLogP0.38
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The IUPAC name of aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol (CID 163502679) is aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol.
What is the SMILES notation for aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The canonical SMILES for aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol is COC1=CC=C(OC(O)ON)CC1.
What is the InChIKey of aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The InChIKey is CWBPMPTUTNHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-11-6-2-4-7(5-3-6)12-8(10)13-9/h2,4,8,10H,3,5,9H2,1H3.
What are the key properties of aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol has a molecular weight of 187.20 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxy-(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol is sourced from PubChem (CID 163502679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).